1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide

C45H61N7O5S — CID 171516945

IUPAC1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCCCC(CC(=O)N1CCCCN1)c1nc(-c2ccc3c(c2)C(CC(C)C)C(c2cccnc2C(C)OC)N3CC)cs1.NC(=O)C1CC1c1ccccn1.O=CO
InChIInChI=1S/C35H49N5O2S.C9H10N2O.CH2O2/c1-7-12-26(21-32(41)40-18-10-9-17-37-40)35-38-30(22-43-35)25-14-15-31-28(20-25)29(19-23(3)4)34(39(31)8-2)27-13-11-16-36-33(27)24(5)42-6;10-9(12)7-5-6(7)8-3-1-2-4-11-8;2-1-3/h11,13-16,20,22-24,26,29,34,37H,7-10,12,17-19,21H2,1-6H3;1-4,6-7H,5H2,(H2,10,12);1H,(H,2,3)
InChIKeyBNVQWNNNZOEFEV-UHFFFAOYSA-N
MW812.09 g/mol
LogP8.40
Rot. Bonds14

About 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide

1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 171516945) has the molecular formula C45H61N7O5S and a molecular weight of 812.09 g/mol. Its IUPAC name is 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID171516945
Molecular FormulaC45H61N7O5S
Molecular Weight812.09 g/mol
Exact Mass811.45
IUPAC Name1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCCCC(CC(=O)N1CCCCN1)c1nc(-c2ccc3c(c2)C(CC(C)C)C(c2cccnc2C(C)OC)N3CC)cs1.NC(=O)C1CC1c1ccccn1.O=CO
InChIInChI=1S/C35H49N5O2S.C9H10N2O.CH2O2/c1-7-12-26(21-32(41)40-18-10-9-17-37-40)35-38-30(22-43-35)25-14-15-31-28(20-25)29(19-23(3)4)34(39(31)8-2)27-13-11-16-36-33(27)24(5)42-6;10-9(12)7-5-6(7)8-3-1-2-4-11-8;2-1-3/h11,13-16,20,22-24,26,29,34,37H,7-10,12,17-19,21H2,1-6H3;1-4,6-7H,5H2,(H2,10,12);1H,(H,2,3)
InChIKeyBNVQWNNNZOEFEV-UHFFFAOYSA-N
XLogP8.40
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.09
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide with MolForge

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Related Compounds

[3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
CID 171517035
[3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
CID 168983479
[3-[2-[5-[(3S)-1-aminopentan-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[2-[(1S,2S)-3-(diazinan-1-yl)-1-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate
CID 162762497
CID 171516546
CID 171516546
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144760
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde
CID 166145209
CID 171516462
CID 171516462
[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
CID 176946825
1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one
CID 166116138
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144306
[3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 162762517
2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one
CID 177219758

Frequently Asked Questions

What is the IUPAC name of 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide (CID 171516945) is 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide is CCCC(CC(=O)N1CCCCN1)c1nc(-c2ccc3c(c2)C(CC(C)C)C(c2cccnc2C(C)OC)N3CC)cs1.NC(=O)C1CC1c1ccccn1.O=CO.
What is the InChIKey of 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is BNVQWNNNZOEFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O2S.C9H10N2O.CH2O2/c1-7-12-26(21-32(41)40-18-10-9-17-37-40)35-38-30(22-43-35)25-14-15-31-28(20-25)29(19-23(3)4)34(39(31)8-2)27-13-11-16-36-33(27)24(5)42-6;10-9(12)7-5-6(7)8-3-1-2-4-11-8;2-1-3/h11,13-16,20,22-24,26,29,34,37H,7-10,12,17-19,21H2,1-6H3;1-4,6-7H,5H2,(H2,10,12);1H,(H,2,3).
What are the key properties of 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide?
1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 812.09 g/mol, XLogP of 8.40, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazinan-1-yl)-3-[4-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-3-(2-methylpropyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]hexan-1-one;formic acid;2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 171516945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).