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

C32H31Cl2N5O4 — CID 155113532

IUPAC4-[(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
SMILESCNC(=O)c1ccc(-n2c(N[C@@H](C)c3ccc(OC)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C32H31Cl2N5O4/c1-18-15-25-28(17-38(18)30(41)22-9-14-26(33)27(34)16-22)37-32(36-19(2)20-7-12-24(43-4)13-8-20)39(31(25)42)23-10-5-21(6-11-23)29(40)35-3/h5-14,16,18-19H,15,17H2,1-4H3,(H,35,40)(H,36,37)/t18-,19+/m1/s1
InChIKeyVFUYDFOHUYUYJO-MOPGFXCFSA-N
MW620.54 g/mol
LogP5.67
Rot. Bonds7

About 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

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 (PubChem CID 155113532) has the molecular formula C32H31Cl2N5O4 and a molecular weight of 620.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID155113532
Molecular FormulaC32H31Cl2N5O4
Molecular Weight620.54 g/mol
Exact Mass619.18
IUPAC Name4-[(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
SMILESCNC(=O)c1ccc(-n2c(N[C@@H](C)c3ccc(OC)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C32H31Cl2N5O4/c1-18-15-25-28(17-38(18)30(41)22-9-14-26(33)27(34)16-22)37-32(36-19(2)20-7-12-24(43-4)13-8-20)39(31(25)42)23-10-5-21(6-11-23)29(40)35-3/h5-14,16,18-19H,15,17H2,1-4H3,(H,35,40)(H,36,37)/t18-,19+/m1/s1
InChIKeyVFUYDFOHUYUYJO-MOPGFXCFSA-N
XLogP5.67
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(-n2c(N[C@@H](C)c3ccc(OC)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 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?
The InChIKey is VFUYDFOHUYUYJO-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H31Cl2N5O4/c1-18-15-25-28(17-38(18)30(41)22-9-14-26(33)27(34)16-22)37-32(36-19(2)20-7-12-24(43-4)13-8-20)39(31(25)42)23-10-5-21(6-11-23)29(40)35-3/h5-14,16,18-19H,15,17H2,1-4H3,(H,35,40)(H,36,37)/t18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 620.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155113532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).