cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H35N3O4 — CID 93337886

IUPACcyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc([C@@H]2c3cc(OCc4nc(C(=O)N5CCCC5)co4)ccc3CCN2C(=O)C2CCCC2)cc1
InChIInChI=1S/C31H35N3O4/c1-21-8-10-23(11-9-21)29-26-18-25(13-12-22(26)14-17-34(29)30(35)24-6-2-3-7-24)37-20-28-32-27(19-38-28)31(36)33-15-4-5-16-33/h8-13,18-19,24,29H,2-7,14-17,20H2,1H3/t29-/m1/s1
InChIKeyZMKLQRNBMOBDCC-GDLZYMKVSA-N
MW513.64 g/mol
LogP5.46
Rot. Bonds6

About cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 93337886) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID93337886
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Namecyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc([C@@H]2c3cc(OCc4nc(C(=O)N5CCCC5)co4)ccc3CCN2C(=O)C2CCCC2)cc1
InChIInChI=1S/C31H35N3O4/c1-21-8-10-23(11-9-21)29-26-18-25(13-12-22(26)14-17-34(29)30(35)24-6-2-3-7-24)37-20-28-32-27(19-38-28)31(36)33-15-4-5-16-33/h8-13,18-19,24,29H,2-7,14-17,20H2,1H3/t29-/m1/s1
InChIKeyZMKLQRNBMOBDCC-GDLZYMKVSA-N
XLogP5.46
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93291966
cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93291963
1-[1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 42861247
1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 93337343
2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 98373248
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 46058832
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 42860970
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
CID 46059266
cyclopropyl-[1-(3-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46059209
N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 93336591
cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[5-(morpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93336798
2-[[2-acetyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42860926

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 93337886) is cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1ccc([C@@H]2c3cc(OCc4nc(C(=O)N5CCCC5)co4)ccc3CCN2C(=O)C2CCCC2)cc1.
What is the InChIKey of cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ZMKLQRNBMOBDCC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-21-8-10-23(11-9-21)29-26-18-25(13-12-22(26)14-17-34(29)30(35)24-6-2-3-7-24)37-20-28-32-27(19-38-28)31(36)33-15-4-5-16-33/h8-13,18-19,24,29H,2-7,14-17,20H2,1H3/t29-/m1/s1.
What are the key properties of cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 513.64 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 93337886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).