N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

C31H35ClN4O — CID 155526704

About N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155526704) has the molecular formula C31H35ClN4O and a molecular weight of 515.10 g/mol. Its IUPAC name is N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 155526704
• Molecular Formula: C31H35ClN4O
• Molecular Weight: 515.10 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(C(C)(C)C)cc1)C2
• InChI: InChI=1S/C31H35ClN4O/c1-5-27-29(36-15-13-26(32)17-28(36)34-27)30(37)33-18-22-6-9-24-20-35(14-12-23(24)16-22)19-21-7-10-25(11-8-21)31(2,3)4/h6-11,13,15-17H,5,12,14,18-20H2,1-4H3,(H,33,37)
• InChIKey: GIGYBXRIJDXPMC-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.10
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (CID 155526704) is N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(C(C)(C)C)cc1)C2.

What is the InChIKey of N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is GIGYBXRIJDXPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O/c1-5-27-29(36-15-13-26(32)17-28(36)34-27)30(37)33-18-22-6-9-24-20-35(14-12-23(24)16-22)19-21-7-10-25(11-8-21)31(2,3)4/h6-11,13,15-17H,5,12,14,18-20H2,1-4H3,(H,33,37).

What are the key properties of N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 515.10 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155526704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).