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

C29H25N5O5 — CID 170646818

IUPACmethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)[C@@H](c1ccccc1)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2
InChIInChI=1S/C29H25N5O5/c1-33-27(36)25(35)23(26-31-21-10-6-7-11-22(21)39-26)32-28(33)34-15-14-17-12-13-19(30-29(37)38-2)16-20(17)24(34)18-8-4-3-5-9-18/h3-13,16,24,35H,14-15H2,1-2H3,(H,30,37)/t24-/m1/s1
InChIKeyOVRKZUWGJQQFPX-XMMPIXPASA-N
MW523.55 g/mol
LogP4.62
Rot. Bonds4

About 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

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 (PubChem CID 170646818) has the molecular formula C29H25N5O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID170646818
Molecular FormulaC29H25N5O5
Molecular Weight523.55 g/mol
Exact Mass523.19
IUPAC Namemethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)[C@@H](c1ccccc1)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2
InChIInChI=1S/C29H25N5O5/c1-33-27(36)25(35)23(26-31-21-10-6-7-11-22(21)39-26)32-28(33)34-15-14-17-12-13-19(30-29(37)38-2)16-20(17)24(34)18-8-4-3-5-9-18/h3-13,16,24,35H,14-15H2,1-2H3,(H,30,37)/t24-/m1/s1
InChIKeyOVRKZUWGJQQFPX-XMMPIXPASA-N
XLogP4.62
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
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
6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646712
4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
CID 170646888
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
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Nc1ccc2c(c1)[C@@H](c1ccccc1)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2.
What is the InChIKey of 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?
The InChIKey is OVRKZUWGJQQFPX-XMMPIXPASA-N. The full InChI is InChI=1S/C29H25N5O5/c1-33-27(36)25(35)23(26-31-21-10-6-7-11-22(21)39-26)32-28(33)34-15-14-17-12-13-19(30-29(37)38-2)16-20(17)24(34)18-8-4-3-5-9-18/h3-13,16,24,35H,14-15H2,1-2H3,(H,30,37)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).