(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C30H27N5O4 — CID 175978382

IUPAC(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CCN(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)[C@H]2c1ccccc1
InChIInChI=1S/C30H27N5O4/c1-33(2)28(37)20-13-14-21-19(17-20)15-16-35(25(21)18-9-5-4-6-10-18)30-32-24(26(36)29(38)34(30)3)27-31-22-11-7-8-12-23(22)39-27/h4-14,17,25,36H,15-16H2,1-3H3/t25-/m0/s1
InChIKeyBXBRLEHRISLTFR-VWLOTQADSA-N
MW521.58 g/mol
LogP4.15
Rot. Bonds4

About (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 175978382) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID175978382
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Name(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CCN(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)[C@H]2c1ccccc1
InChIInChI=1S/C30H27N5O4/c1-33(2)28(37)20-13-14-21-19(17-20)15-16-35(25(21)18-9-5-4-6-10-18)30-32-24(26(36)29(38)34(30)3)27-31-22-11-7-8-12-23(22)39-27/h4-14,17,25,36H,15-16H2,1-3H3/t25-/m0/s1
InChIKeyBXBRLEHRISLTFR-VWLOTQADSA-N
XLogP4.15
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide with MolForge

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Related Compounds

(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 170646903
(1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 170646842
methyl N-[(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 170646818
(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 170646477
(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 170646953
2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 170645924
4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
CID 170646888
6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646712
2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one
CID 170646810
6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 174312697
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one
CID 170646919
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
CID 170646529

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 175978382) is (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)CCN(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)[C@H]2c1ccccc1.
What is the InChIKey of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is BXBRLEHRISLTFR-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-33(2)28(37)20-13-14-21-19(17-20)15-16-35(25(21)18-9-5-4-6-10-18)30-32-24(26(36)29(38)34(30)3)27-31-22-11-7-8-12-23(22)39-27/h4-14,17,25,36H,15-16H2,1-3H3/t25-/m0/s1.
What are the key properties of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 175978382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).