methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

C32H36Cl2N2O4 — CID 53301093

IUPACmethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2
InChIInChI=1S/C32H36Cl2N2O4/c1-40-31(39)32-15-7-3-6-10-28(32)36(21-24-11-12-26(33)19-27(24)34)30(38)25(20-32)18-29(37)35-16-13-23(14-17-35)22-8-4-2-5-9-22/h2,4-5,8-12,19,23,25H,3,6-7,13-18,20-21H2,1H3/t25-,32+/m1/s1
InChIKeyWEEOKTIVTLLVGN-GOXGLGGOSA-N
MW583.56 g/mol
LogP6.76
Rot. Bonds6

About methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53301093) has the molecular formula C32H36Cl2N2O4 and a molecular weight of 583.56 g/mol. Its IUPAC name is methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53301093
Molecular FormulaC32H36Cl2N2O4
Molecular Weight583.56 g/mol
Exact Mass582.21
IUPAC Namemethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2
InChIInChI=1S/C32H36Cl2N2O4/c1-40-31(39)32-15-7-3-6-10-28(32)36(21-24-11-12-26(33)19-27(24)34)30(38)25(20-32)18-29(37)35-16-13-23(14-17-35)22-8-4-2-5-9-22/h2,4-5,8-12,19,23,25H,3,6-7,13-18,20-21H2,1H3/t25-,32+/m1/s1
InChIKeyWEEOKTIVTLLVGN-GOXGLGGOSA-N
XLogP6.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate with MolForge

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Related Compounds

methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301045
methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301047
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53300239
methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383966
methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300074
ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300294
methyl (3S,4aS)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301051
ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53301082
2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
CID 71500634
ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300022
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300040
methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
CID 3454678

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53301093) is methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is COC(=O)[C@]12CCCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2.
What is the InChIKey of methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is WEEOKTIVTLLVGN-GOXGLGGOSA-N. The full InChI is InChI=1S/C32H36Cl2N2O4/c1-40-31(39)32-15-7-3-6-10-28(32)36(21-24-11-12-26(33)19-27(24)34)30(38)25(20-32)18-29(37)35-16-13-23(14-17-35)22-8-4-2-5-9-22/h2,4-5,8-12,19,23,25H,3,6-7,13-18,20-21H2,1H3/t25-,32+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 583.56 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53301093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).