N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C23H27N3O4 — CID 9288643

IUPACN-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)NC(=O)NC1CC1)CC2
InChIInChI=1S/C23H27N3O4/c1-29-19-12-16-10-11-26(14-21(27)25-23(28)24-17-8-9-17)22(15-6-4-3-5-7-15)18(16)13-20(19)30-2/h3-7,12-13,17,22H,8-11,14H2,1-2H3,(H2,24,25,27,28)/t22-/m1/s1
InChIKeyPVSVPQJDZNQIQG-JOCHJYFZSA-N
MW409.49 g/mol
LogP2.64
Rot. Bonds6

About N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 9288643) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID9288643
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)NC(=O)NC1CC1)CC2
InChIInChI=1S/C23H27N3O4/c1-29-19-12-16-10-11-26(14-21(27)25-23(28)24-17-8-9-17)22(15-6-4-3-5-7-15)18(16)13-20(19)30-2/h3-7,12-13,17,22H,8-11,14H2,1-2H3,(H2,24,25,27,28)/t22-/m1/s1
InChIKeyPVSVPQJDZNQIQG-JOCHJYFZSA-N
XLogP2.64
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 55411234
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
CID 25485345
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpropanamide
CID 18133424
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 41095626
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41189307

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 9288643) is N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)NC(=O)NC1CC1)CC2.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is PVSVPQJDZNQIQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-29-19-12-16-10-11-26(14-21(27)25-23(28)24-17-8-9-17)22(15-6-4-3-5-7-15)18(16)13-20(19)30-2/h3-7,12-13,17,22H,8-11,14H2,1-2H3,(H2,24,25,27,28)/t22-/m1/s1.
What are the key properties of N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 409.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 9288643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).