1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen

C128H139F3N8O19 — CID 161468393

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCOc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.COc1ccccc1C(OCCN(C)C)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.COc1ccccc1Cc1ccc(NC(=O)C2(c3ccccc3OC)CC2)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1ccc(CC2CCCCC2)cn1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
InChIInChI=1S/C33H40N2O5.C29H32N2O5.C24H24N2O3.C24H27NO3.C18H14F3NO3.H2/c1-22(2)35(23(3)4)16-17-38-32(27-8-6-7-9-28(27)37-5)24-10-12-26(34-20-24)19-31(36)33(14-15-33)25-11-13-29-30(18-25)40-21-39-29;1-31(2)14-15-34-28(23-6-4-5-7-24(23)33-3)20-8-10-22(30-18-20)17-27(32)29(12-13-29)21-9-11-25-26(16-21)36-19-35-25;1-28-20-9-5-3-7-18(20)15-17-11-12-22(25-16-17)26-23(27)24(13-14-24)19-8-4-6-10-21(19)29-2;26-23(24(10-11-24)19-7-9-21-22(13-19)28-16-27-21)14-20-8-6-18(15-25-20)12-17-4-2-1-3-5-17;19-18(20,21)12-1-3-13(22-9-12)8-16(23)17(5-6-17)11-2-4-14-15(7-11)25-10-24-14;/h6-13,18,20,22-23,32H,14-17,19,21H2,1-5H3;4-11,16,18,28H,12-15,17,19H2,1-3H3;3-12,16H,13-15H2,1-2H3,(H,25,26,27);6-9,13,15,17H,1-5,10-12,14,16H2;1-4,7,9H,5-6,8,10H2;1H
InChIKeyWCSYFJJSOGOZSM-UHFFFAOYSA-N
MW2150.55 g/mol
LogP23.27
Rot. Bonds41

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 161468393) has the molecular formula C128H139F3N8O19 and a molecular weight of 2150.55 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID161468393
Molecular FormulaC128H139F3N8O19
Molecular Weight2150.55 g/mol
Exact Mass2149.01
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCOc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.COc1ccccc1C(OCCN(C)C)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.COc1ccccc1Cc1ccc(NC(=O)C2(c3ccccc3OC)CC2)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1ccc(CC2CCCCC2)cn1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
InChIInChI=1S/C33H40N2O5.C29H32N2O5.C24H24N2O3.C24H27NO3.C18H14F3NO3.H2/c1-22(2)35(23(3)4)16-17-38-32(27-8-6-7-9-28(27)37-5)24-10-12-26(34-20-24)19-31(36)33(14-15-33)25-11-13-29-30(18-25)40-21-39-29;1-31(2)14-15-34-28(23-6-4-5-7-24(23)33-3)20-8-10-22(30-18-20)17-27(32)29(12-13-29)21-9-11-25-26(16-21)36-19-35-25;1-28-20-9-5-3-7-18(20)15-17-11-12-22(25-16-17)26-23(27)24(13-14-24)19-8-4-6-10-21(19)29-2;26-23(24(10-11-24)19-7-9-21-22(13-19)28-16-27-21)14-20-8-6-18(15-25-20)12-17-4-2-1-3-5-17;19-18(20,21)12-1-3-13(22-9-12)8-16(23)17(5-6-17)11-2-4-14-15(7-11)25-10-24-14;/h6-13,18,20,22-23,32H,14-17,19,21H2,1-5H3;4-11,16,18,28H,12-15,17,19H2,1-3H3;3-12,16H,13-15H2,1-2H3,(H,25,26,27);6-9,13,15,17H,1-5,10-12,14,16H2;1-4,7,9H,5-6,8,10H2;1H
InChIKeyWCSYFJJSOGOZSM-UHFFFAOYSA-N
XLogP23.27
TPSA297.53 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002150.55
LogP ≤ 523.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Analyze 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 161468393) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen is COc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.COc1ccccc1C(OCCN(C)C)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.COc1ccccc1Cc1ccc(NC(=O)C2(c3ccccc3OC)CC2)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1ccc(CC2CCCCC2)cn1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is WCSYFJJSOGOZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5.C29H32N2O5.C24H24N2O3.C24H27NO3.C18H14F3NO3.H2/c1-22(2)35(23(3)4)16-17-38-32(27-8-6-7-9-28(27)37-5)24-10-12-26(34-20-24)19-31(36)33(14-15-33)25-11-13-29-30(18-25)40-21-39-29;1-31(2)14-15-34-28(23-6-4-5-7-24(23)33-3)20-8-10-22(30-18-20)17-27(32)29(12-13-29)21-9-11-25-26(16-21)36-19-35-25;1-28-20-9-5-3-7-18(20)15-17-11-12-22(25-16-17)26-23(27)24(13-14-24)19-8-4-6-10-21(19)29-2;26-23(24(10-11-24)19-7-9-21-22(13-19)28-16-27-21)14-20-8-6-18(15-25-20)12-17-4-2-1-3-5-17;19-18(20,21)12-1-3-13(22-9-12)8-16(23)17(5-6-17)11-2-4-14-15(7-11)25-10-24-14;/h6-13,18,20,22-23,32H,14-17,19,21H2,1-5H3;4-11,16,18,28H,12-15,17,19H2,1-3H3;3-12,16H,13-15H2,1-2H3,(H,25,26,27);6-9,13,15,17H,1-5,10-12,14,16H2;1-4,7,9H,5-6,8,10H2;1H.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 2150.55 g/mol, XLogP of 23.27, 41 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(cyclohexylmethyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(dimethylamino)ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-[di(propan-2-yl)amino]ethoxy-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-(2-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 161468393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).