N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C24H27N3O4 — CID 53146445

IUPACN-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCOc1ccccc1C(=O)N1Cc2cc(NC(C)=O)ccc2CC1C(=O)N1CCCC1
InChIInChI=1S/C24H27N3O4/c1-16(28)25-19-10-9-17-14-21(24(30)26-11-5-6-12-26)27(15-18(17)13-19)23(29)20-7-3-4-8-22(20)31-2/h3-4,7-10,13,21H,5-6,11-12,14-15H2,1-2H3,(H,25,28)
InChIKeyBPZFISWATWEWKJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.84
Rot. Bonds4

About N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 53146445) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID53146445
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCOc1ccccc1C(=O)N1Cc2cc(NC(C)=O)ccc2CC1C(=O)N1CCCC1
InChIInChI=1S/C24H27N3O4/c1-16(28)25-19-10-9-17-14-21(24(30)26-11-5-6-12-26)27(15-18(17)13-19)23(29)20-7-3-4-8-22(20)31-2/h3-4,7-10,13,21H,5-6,11-12,14-15H2,1-2H3,(H,25,28)
InChIKeyBPZFISWATWEWKJ-UHFFFAOYSA-N
XLogP2.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-2-(2-methoxybenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095852
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146447
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095955
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
N-[(3R)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095833
N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095845
7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146474
N-[2-(cyclopentene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxybenzamide
CID 42240655
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
N-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]acetamide
CID 110800478
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 53146445) is N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is COc1ccccc1C(=O)N1Cc2cc(NC(C)=O)ccc2CC1C(=O)N1CCCC1.
What is the InChIKey of N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is BPZFISWATWEWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16(28)25-19-10-9-17-14-21(24(30)26-11-5-6-12-26)27(15-18(17)13-19)23(29)20-7-3-4-8-22(20)31-2/h3-4,7-10,13,21H,5-6,11-12,14-15H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 53146445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).