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

C17H24N6O — CID 96581004

IUPACN-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
SMILESCN(C[C@H]1Cc2ccccc2CN1C)C(=O)CCCn1cnnn1
InChIInChI=1S/C17H24N6O/c1-21-11-15-7-4-3-6-14(15)10-16(21)12-22(2)17(24)8-5-9-23-13-18-19-20-23/h3-4,6-7,13,16H,5,8-12H2,1-2H3/t16-/m1/s1
InChIKeyZCEBOHOHIRVPEX-MRXNPFEDSA-N
MW328.42 g/mol
LogP0.97
Rot. Bonds6

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

N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide (PubChem CID 96581004) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
PubChem CID96581004
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC NameN-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
SMILESCN(C[C@H]1Cc2ccccc2CN1C)C(=O)CCCn1cnnn1
InChIInChI=1S/C17H24N6O/c1-21-11-15-7-4-3-6-14(15)10-16(21)12-22(2)17(24)8-5-9-23-13-18-19-20-23/h3-4,6-7,13,16H,5,8-12H2,1-2H3/t16-/m1/s1
InChIKeyZCEBOHOHIRVPEX-MRXNPFEDSA-N
XLogP0.97
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
CID 70756048
N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)benzamide
CID 95136046
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide
CID 96581467
methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate
CID 96580861
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 91774727
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70748714
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
CID 119070698
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-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 56911397
N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 97146560
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]quinoxaline-6-carboxamide
CID 70785842
2-(1H-imidazol-2-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
CID 56919155

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide?
The IUPAC name of N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide (CID 96581004) is N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide.
What is the SMILES notation for N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide?
The canonical SMILES for N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide is CN(C[C@H]1Cc2ccccc2CN1C)C(=O)CCCn1cnnn1.
What is the InChIKey of N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide?
The InChIKey is ZCEBOHOHIRVPEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N6O/c1-21-11-15-7-4-3-6-14(15)10-16(21)12-22(2)17(24)8-5-9-23-13-18-19-20-23/h3-4,6-7,13,16H,5,8-12H2,1-2H3/t16-/m1/s1.
What are the key properties of N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide?
N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide has a molecular weight of 328.42 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide is sourced from PubChem (CID 96581004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).