2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide

C21H21N3O2 — CID 167952472

IUPAC2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide
SMILESCn1cc(C(=O)NCC2NCCc3ccccc32)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O2/c1-24-13-18(16-8-4-5-9-17(16)21(24)26)20(25)23-12-19-15-7-3-2-6-14(15)10-11-22-19/h2-9,13,19,22H,10-12H2,1H3,(H,23,25)
InChIKeyMMNXYRURZXSKKE-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.16
Rot. Bonds3

About 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide

2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 167952472) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide
PubChem CID167952472
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide
SMILESCn1cc(C(=O)NCC2NCCc3ccccc32)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O2/c1-24-13-18(16-8-4-5-9-17(16)21(24)26)20(25)23-12-19-15-7-3-2-6-14(15)10-11-22-19/h2-9,13,19,22H,10-12H2,1H3,(H,23,25)
InChIKeyMMNXYRURZXSKKE-UHFFFAOYSA-N
XLogP2.16
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-2-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166261411
2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)isoquinoline-4-carboxamide
CID 167917843
propyl N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)carbamate
CID 112738625
1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide
CID 166363365
1-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyrazol-3-amine
CID 103568632
N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 6624925
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2733683
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 71829009
2-methyl-N-(6-methylheptan-2-yl)-1-oxoisoquinoline-4-carboxamide
CID 52994369
(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
1,2,3,4-tetrahydroisoquinolin-1-ylmethanol
CID 51358587
3-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 121291234

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide (CID 167952472) is 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide is Cn1cc(C(=O)NCC2NCCc3ccccc32)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is MMNXYRURZXSKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24-13-18(16-8-4-5-9-17(16)21(24)26)20(25)23-12-19-15-7-3-2-6-14(15)10-11-22-19/h2-9,13,19,22H,10-12H2,1H3,(H,23,25).
What are the key properties of 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide?
2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 167952472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).