(3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H29N5O — CID 70178699

IUPAC(3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2Cc2cncn2Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C30H29N5O/c1-21-6-5-9-28(22(21)2)33-30(36)29-14-25-7-3-4-8-26(25)18-34(29)19-27-16-32-20-35(27)17-24-12-10-23(15-31)11-13-24/h3-13,16,20,29H,14,17-19H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyNUMZYGFWEMNVOX-LJAQVGFWSA-N
MW475.60 g/mol
LogP4.99
Rot. Bonds6

About (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 70178699) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID70178699
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name(3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2Cc2cncn2Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C30H29N5O/c1-21-6-5-9-28(22(21)2)33-30(36)29-14-25-7-3-4-8-26(25)18-34(29)19-27-16-32-20-35(27)17-24-12-10-23(15-31)11-13-24/h3-13,16,20,29H,14,17-19H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyNUMZYGFWEMNVOX-LJAQVGFWSA-N
XLogP4.99
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 70178699) is (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2Cc2cncn2Cc2ccc(C#N)cc2)c1C.
What is the InChIKey of (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NUMZYGFWEMNVOX-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29N5O/c1-21-6-5-9-28(22(21)2)33-30(36)29-14-25-7-3-4-8-26(25)18-34(29)19-27-16-32-20-35(27)17-24-12-10-23(15-31)11-13-24/h3-13,16,20,29H,14,17-19H2,1-2H3,(H,33,36)/t29-/m0/s1.
What are the key properties of (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70178699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).