2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide

C26H29ClN2O2 — CID 165374325

IUPAC2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide
SMILESCOc1cccc(C(=O)N(C)C2CCCCCc3c2cn(C)c3-c2ccccc2)c1Cl
InChIInChI=1S/C26H29ClN2O2/c1-28-17-21-19(25(28)18-11-6-4-7-12-18)13-8-5-9-15-22(21)29(2)26(30)20-14-10-16-23(31-3)24(20)27/h4,6-7,10-12,14,16-17,22H,5,8-9,13,15H2,1-3H3
InChIKeyWQRSMMNRWPVXAD-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.28
Rot. Bonds4

About 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide

2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide (PubChem CID 165374325) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide
PubChem CID165374325
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide
SMILESCOc1cccc(C(=O)N(C)C2CCCCCc3c2cn(C)c3-c2ccccc2)c1Cl
InChIInChI=1S/C26H29ClN2O2/c1-28-17-21-19(25(28)18-11-6-4-7-12-18)13-8-5-9-15-22(21)29(2)26(30)20-14-10-16-23(31-3)24(20)27/h4,6-7,10-12,14,16-17,22H,5,8-9,13,15H2,1-3H3
InChIKeyWQRSMMNRWPVXAD-UHFFFAOYSA-N
XLogP6.28
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide?
The IUPAC name of 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide (CID 165374325) is 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide?
The canonical SMILES for 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide is COc1cccc(C(=O)N(C)C2CCCCCc3c2cn(C)c3-c2ccccc2)c1Cl.
What is the InChIKey of 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide?
The InChIKey is WQRSMMNRWPVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-28-17-21-19(25(28)18-11-6-4-7-12-18)13-8-5-9-15-22(21)29(2)26(30)20-14-10-16-23(31-3)24(20)27/h4,6-7,10-12,14,16-17,22H,5,8-9,13,15H2,1-3H3.
What are the key properties of 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide?
2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide has a molecular weight of 436.98 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-methyl-N-(2-methyl-1-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrol-4-yl)benzamide is sourced from PubChem (CID 165374325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).