(1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H34FN3O4 — CID 41062393

IUPAC(1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](CC(C)C)C(=O)NC1CC1)CC2
InChIInChI=1S/C27H34FN3O4/c1-16(2)13-22(26(32)29-20-9-10-20)30-27(33)31-12-11-18-14-23(34-3)24(35-4)15-21(18)25(31)17-5-7-19(28)8-6-17/h5-8,14-16,20,22,25H,9-13H2,1-4H3,(H,29,32)(H,30,33)/t22-,25-/m0/s1
InChIKeyQKXKNJANJPGVIX-DHLKQENFSA-N
MW483.58 g/mol
LogP4.19
Rot. Bonds8

About (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 41062393) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID41062393
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name(1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](CC(C)C)C(=O)NC1CC1)CC2
InChIInChI=1S/C27H34FN3O4/c1-16(2)13-22(26(32)29-20-9-10-20)30-27(33)31-12-11-18-14-23(34-3)24(35-4)15-21(18)25(31)17-5-7-19(28)8-6-17/h5-8,14-16,20,22,25H,9-13H2,1-4H3,(H,29,32)(H,30,33)/t22-,25-/m0/s1
InChIKeyQKXKNJANJPGVIX-DHLKQENFSA-N
XLogP4.19
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
CID 8016653
methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate
CID 73256813
N-[1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73257011
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
CID 40640753
(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 95118360
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818812
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818813
1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92821677
[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 46095261

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 41062393) is (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](CC(C)C)C(=O)NC1CC1)CC2.
What is the InChIKey of (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QKXKNJANJPGVIX-DHLKQENFSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-16(2)13-22(26(32)29-20-9-10-20)30-27(33)31-12-11-18-14-23(34-3)24(35-4)15-21(18)25(31)17-5-7-19(28)8-6-17/h5-8,14-16,20,22,25H,9-13H2,1-4H3,(H,29,32)(H,30,33)/t22-,25-/m0/s1.
What are the key properties of (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 41062393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).