N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C32H35N3O3 — CID 24960308

IUPACN-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(C(C)(C)C)cc4)C3)c2cc1OC
InChIInChI=1S/C32H35N3O3/c1-32(2,3)23-9-11-24(12-10-23)34-31(36)26-8-6-7-21-19-35(16-14-25(21)26)20-22-13-15-33-28-18-30(38-5)29(37-4)17-27(22)28/h6-13,15,17-18H,14,16,19-20H2,1-5H3,(H,34,36)
InChIKeyZCWVUXPDHXDPGX-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.36
Rot. Bonds6

About N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 24960308) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID24960308
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC NameN-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(C(C)(C)C)cc4)C3)c2cc1OC
InChIInChI=1S/C32H35N3O3/c1-32(2,3)23-9-11-24(12-10-23)34-31(36)26-8-6-7-21-19-35(16-14-25(21)26)20-22-13-15-33-28-18-30(38-5)29(37-4)17-27(22)28/h6-13,15,17-18H,14,16,19-20H2,1-5H3,(H,34,36)
InChIKeyZCWVUXPDHXDPGX-UHFFFAOYSA-N
XLogP6.36
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 24960308) is N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(C(C)(C)C)cc4)C3)c2cc1OC.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is ZCWVUXPDHXDPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-32(2,3)23-9-11-24(12-10-23)34-31(36)26-8-6-7-21-19-35(16-14-25(21)26)20-22-13-15-33-28-18-30(38-5)29(37-4)17-27(22)28/h6-13,15,17-18H,14,16,19-20H2,1-5H3,(H,34,36).
What are the key properties of N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 24960308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).