[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid

C33H27Cl2F3N6O5 — CID 155102271

IUPAC[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid
SMILESC[C@H](Nc1nc2c(c(=O)n1-c1ccc3c(N(C)C(=O)O)noc3c1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H27Cl2F3N6O5/c1-16-12-23-26(15-43(16)29(45)19-6-11-24(34)25(35)13-19)40-31(39-17(2)18-4-7-20(8-5-18)33(36,37)38)44(30(23)46)21-9-10-22-27(14-21)49-41-28(22)42(3)32(47)48/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,39,40)(H,47,48)/t16-,17+/m1/s1
InChIKeyXBNPGBYYXKHXQY-SJORKVTESA-N
MW715.52 g/mol
LogP7.57
Rot. Bonds6

About [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid

[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid (PubChem CID 155102271) has the molecular formula C33H27Cl2F3N6O5 and a molecular weight of 715.52 g/mol. Its IUPAC name is [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid
PubChem CID155102271
Molecular FormulaC33H27Cl2F3N6O5
Molecular Weight715.52 g/mol
Exact Mass714.14
IUPAC Name[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid
SMILESC[C@H](Nc1nc2c(c(=O)n1-c1ccc3c(N(C)C(=O)O)noc3c1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H27Cl2F3N6O5/c1-16-12-23-26(15-43(16)29(45)19-6-11-24(34)25(35)13-19)40-31(39-17(2)18-4-7-20(8-5-18)33(36,37)38)44(30(23)46)21-9-10-22-27(14-21)49-41-28(22)42(3)32(47)48/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,39,40)(H,47,48)/t16-,17+/m1/s1
InChIKeyXBNPGBYYXKHXQY-SJORKVTESA-N
XLogP7.57
TPSA133.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.52
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid with MolForge

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Related Compounds

[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate
CID 155102272
[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid
CID 155102108
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113532
4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416542
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113406
(6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 167416531
2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113670
3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
CID 167416494
4-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113202
4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 167416372
4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid
CID 172862418
2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid
CID 166985844

Frequently Asked Questions

What is the IUPAC name of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid?
The IUPAC name of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid (CID 155102271) is [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid?
The canonical SMILES for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid is C[C@H](Nc1nc2c(c(=O)n1-c1ccc3c(N(C)C(=O)O)noc3c1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid?
The InChIKey is XBNPGBYYXKHXQY-SJORKVTESA-N. The full InChI is InChI=1S/C33H27Cl2F3N6O5/c1-16-12-23-26(15-43(16)29(45)19-6-11-24(34)25(35)13-19)40-31(39-17(2)18-4-7-20(8-5-18)33(36,37)38)44(30(23)46)21-9-10-22-27(14-21)49-41-28(22)42(3)32(47)48/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,39,40)(H,47,48)/t16-,17+/m1/s1.
What are the key properties of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid?
[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid has a molecular weight of 715.52 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid is sourced from PubChem (CID 155102271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).