N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide

C29H35ClN2O4 — CID 171678400

IUPACN-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide
SMILESCOc1cc(C)c(C(=O)N2C[C@@H]3CCC[C@]3(CNC(=O)C3(c4ccc(Cl)cc4)CCC3)C2)cc1OC
InChIInChI=1S/C29H35ClN2O4/c1-19-14-24(35-2)25(36-3)15-23(19)26(33)32-16-21-6-4-11-28(21,18-32)17-31-27(34)29(12-5-13-29)20-7-9-22(30)10-8-20/h7-10,14-15,21H,4-6,11-13,16-18H2,1-3H3,(H,31,34)/t21-,28-/m0/s1
InChIKeySMUBAOKSAJOZJD-KMRXNPHXSA-N
MW511.06 g/mol
LogP5.15
Rot. Bonds7

About N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide

N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide (PubChem CID 171678400) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide
PubChem CID171678400
Molecular FormulaC29H35ClN2O4
Molecular Weight511.06 g/mol
Exact Mass510.23
IUPAC NameN-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide
SMILESCOc1cc(C)c(C(=O)N2C[C@@H]3CCC[C@]3(CNC(=O)C3(c4ccc(Cl)cc4)CCC3)C2)cc1OC
InChIInChI=1S/C29H35ClN2O4/c1-19-14-24(35-2)25(36-3)15-23(19)26(33)32-16-21-6-4-11-28(21,18-32)17-31-27(34)29(12-5-13-29)20-7-9-22(30)10-8-20/h7-10,14-15,21H,4-6,11-13,16-18H2,1-3H3,(H,31,34)/t21-,28-/m0/s1
InChIKeySMUBAOKSAJOZJD-KMRXNPHXSA-N
XLogP5.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.06
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide (CID 171678400) is N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide is COc1cc(C)c(C(=O)N2C[C@@H]3CCC[C@]3(CNC(=O)C3(c4ccc(Cl)cc4)CCC3)C2)cc1OC.
What is the InChIKey of N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide?
The InChIKey is SMUBAOKSAJOZJD-KMRXNPHXSA-N. The full InChI is InChI=1S/C29H35ClN2O4/c1-19-14-24(35-2)25(36-3)15-23(19)26(33)32-16-21-6-4-11-28(21,18-32)17-31-27(34)29(12-5-13-29)20-7-9-22(30)10-8-20/h7-10,14-15,21H,4-6,11-13,16-18H2,1-3H3,(H,31,34)/t21-,28-/m0/s1.
What are the key properties of N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide?
N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide has a molecular weight of 511.06 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 171678400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).