N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C35H38N4O2 — CID 58996959

About N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 58996959) has the molecular formula C35H38N4O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
• PubChem CID: 58996959
• Molecular Formula: C35H38N4O2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
• SMILES: Cc1cnc(CN(Cc2ccc(CNC(=O)C3Cc4ccccc43)cc2CO)[C@H]2CCCc3cccnc32)c(C)c1
• InChI: InChI=1S/C35H38N4O2/c1-23-15-24(2)32(37-18-23)21-39(33-11-5-8-26-9-6-14-36-34(26)33)20-28-13-12-25(16-29(28)22-40)19-38-35(41)31-17-27-7-3-4-10-30(27)31/h3-4,6-7,9-10,12-16,18,31,33,40H,5,8,11,17,19-22H2,1-2H3,(H,38,41)/t31?,33-/m0/s1
• InChIKey: XHMRXYZSTWBWMV-STJUJJKNSA-N
• XLogP: 5.62
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?

The IUPAC name of N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 58996959) is N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

What is the SMILES notation for N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?

The canonical SMILES for N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is Cc1cnc(CN(Cc2ccc(CNC(=O)C3Cc4ccccc43)cc2CO)[C@H]2CCCc3cccnc32)c(C)c1.

What is the InChIKey of N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?

The InChIKey is XHMRXYZSTWBWMV-STJUJJKNSA-N. The full InChI is InChI=1S/C35H38N4O2/c1-23-15-24(2)32(37-18-23)21-39(33-11-5-8-26-9-6-14-36-34(26)33)20-28-13-12-25(16-29(28)22-40)19-38-35(41)31-17-27-7-3-4-10-30(27)31/h3-4,6-7,9-10,12-16,18,31,33,40H,5,8,11,17,19-22H2,1-2H3,(H,38,41)/t31?,33-/m0/s1.

What are the key properties of N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?

N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-(hydroxymethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 58996959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).