N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide

C20H22N6O — CID 95136046

IUPACN-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide
SMILESCN(C[C@@H]1Cc2ccccc2CN1C)C(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H22N6O/c1-24-12-17-6-4-3-5-16(17)11-19(24)13-25(2)20(27)15-7-9-18(10-8-15)26-14-21-22-23-26/h3-10,14,19H,11-13H2,1-2H3/t19-/m0/s1
InChIKeyKBCNXACEQQYKKJ-IBGZPJMESA-N
MW362.44 g/mol
LogP1.79
Rot. Bonds4

About N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide

N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide (PubChem CID 95136046) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide
PubChem CID95136046
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC NameN-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide
SMILESCN(C[C@@H]1Cc2ccccc2CN1C)C(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H22N6O/c1-24-12-17-6-4-3-5-16(17)11-19(24)13-25(2)20(27)15-7-9-18(10-8-15)26-14-21-22-23-26/h3-10,14,19H,11-13H2,1-2H3/t19-/m0/s1
InChIKeyKBCNXACEQQYKKJ-IBGZPJMESA-N
XLogP1.79
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 70727512
N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 96581004
N,1-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]indole-6-carboxamide
CID 70725270
N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 124853333
3-[methyl-[4-(tetrazol-1-yl)benzoyl]amino]propanoic acid
CID 60988731
methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate
CID 96580861
2-(dimethylamino)-N,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]pyrimidine-5-carboxamide
CID 96573603
2-(dimethylamino)-N,4-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
CID 70723221
N-(azetidin-3-yl)-N-methyl-4-(tetrazol-1-yl)benzamide
CID 66188486
2-(1H-imidazol-2-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
CID 56919155
N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(tetrazol-1-yl)benzamide
CID 56911908
N-[(2,3-dichlorophenyl)methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 29415782

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide (CID 95136046) is N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide is CN(C[C@@H]1Cc2ccccc2CN1C)C(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide?
The InChIKey is KBCNXACEQQYKKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N6O/c1-24-12-17-6-4-3-5-16(17)11-19(24)13-25(2)20(27)15-7-9-18(10-8-15)26-14-21-22-23-26/h3-10,14,19H,11-13H2,1-2H3/t19-/m0/s1.
What are the key properties of N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide?
N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide has a molecular weight of 362.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 95136046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).