1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

C33H43ClN4O5 — CID 73332523

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
SMILESCOc1cccc(C(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)c1O
InChIInChI=1S/C33H43ClN4O5/c1-21-8-9-27(20-29(21)34)38(33(42)23-12-16-36(17-13-23)22(2)39)15-5-14-37-25-10-11-26(37)19-24(18-25)35-32(41)28-6-4-7-30(43-3)31(28)40/h4,6-9,20,23-26,40H,5,10-19H2,1-3H3,(H,35,41)
InChIKeyROFJDAFNZNXFFY-UHFFFAOYSA-N
MW611.18 g/mol
LogP4.77
Rot. Bonds9

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (PubChem CID 73332523) has the molecular formula C33H43ClN4O5 and a molecular weight of 611.18 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
PubChem CID73332523
Molecular FormulaC33H43ClN4O5
Molecular Weight611.18 g/mol
Exact Mass610.29
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
SMILESCOc1cccc(C(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)c1O
InChIInChI=1S/C33H43ClN4O5/c1-21-8-9-27(20-29(21)34)38(33(42)23-12-16-36(17-13-23)22(2)39)15-5-14-37-25-10-11-26(37)19-24(18-25)35-32(41)28-6-4-7-30(43-3)31(28)40/h4,6-9,20,23-26,40H,5,10-19H2,1-3H3,(H,35,41)
InChIKeyROFJDAFNZNXFFY-UHFFFAOYSA-N
XLogP4.77
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.18
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (CID 73332523) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is COc1cccc(C(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)c1O.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The InChIKey is ROFJDAFNZNXFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O5/c1-21-8-9-27(20-29(21)34)38(33(42)23-12-16-36(17-13-23)22(2)39)15-5-14-37-25-10-11-26(37)19-24(18-25)35-32(41)28-6-4-7-30(43-3)31(28)40/h4,6-9,20,23-26,40H,5,10-19H2,1-3H3,(H,35,41).
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide has a molecular weight of 611.18 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 73332523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).