2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide

C35H39N5O2 — CID 4676984

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 4676984) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 4676984
• Molecular Formula: C35H39N5O2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.31
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1
• InChI: InChI=1S/C35H39N5O2/c1-23(2)29-12-7-13-30(24(3)4)33(29)39-35(42)38-28-14-15-32(40-18-16-26-10-5-6-11-27(26)22-40)31(19-28)34(41)37-21-25-9-8-17-36-20-25/h5-15,17,19-20,23-24H,16,18,21-22H2,1-4H3,(H,37,41)(H2,38,39,42)
• InChIKey: RODFHROUMXJCMH-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 4676984) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is RODFHROUMXJCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-23(2)29-12-7-13-30(24(3)4)33(29)39-35(42)38-28-14-15-32(40-18-16-26-10-5-6-11-27(26)22-40)31(19-28)34(41)37-21-25-9-8-17-36-20-25/h5-15,17,19-20,23-24H,16,18,21-22H2,1-4H3,(H,37,41)(H2,38,39,42).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 561.73 g/mol, XLogP of 7.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 4676984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).