4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C30H33Cl2N5O3 — CID 155113552

IUPAC4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCCC1(CNc2nc3c(c(=O)n2-c2ccc(C(=O)NC)cc2)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)CCC1
InChIInChI=1S/C30H33Cl2N5O3/c1-4-30(12-5-13-30)17-34-29-35-25-16-36(27(39)20-8-11-23(31)24(32)15-20)18(2)14-22(25)28(40)37(29)21-9-6-19(7-10-21)26(38)33-3/h6-11,15,18H,4-5,12-14,16-17H2,1-3H3,(H,33,38)(H,34,35)/t18-/m1/s1
InChIKeyLEUAPBBLUQBICP-GOSISDBHSA-N
MW582.53 g/mol
LogP5.48
Rot. Bonds7

About 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113552) has the molecular formula C30H33Cl2N5O3 and a molecular weight of 582.53 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-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-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113552
Molecular FormulaC30H33Cl2N5O3
Molecular Weight582.53 g/mol
Exact Mass581.20
IUPAC Name4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCCC1(CNc2nc3c(c(=O)n2-c2ccc(C(=O)NC)cc2)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)CCC1
InChIInChI=1S/C30H33Cl2N5O3/c1-4-30(12-5-13-30)17-34-29-35-25-16-36(27(39)20-8-11-23(31)24(32)15-20)18(2)14-22(25)28(40)37(29)21-9-6-19(7-10-21)26(38)33-3/h6-11,15,18H,4-5,12-14,16-17H2,1-3H3,(H,33,38)(H,34,35)/t18-/m1/s1
InChIKeyLEUAPBBLUQBICP-GOSISDBHSA-N
XLogP5.48
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-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-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113552) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-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-[(1-ethylcyclobutyl)methylamino]-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-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CCC1(CNc2nc3c(c(=O)n2-c2ccc(C(=O)NC)cc2)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)CCC1.
What is the InChIKey of 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is LEUAPBBLUQBICP-GOSISDBHSA-N. The full InChI is InChI=1S/C30H33Cl2N5O3/c1-4-30(12-5-13-30)17-34-29-35-25-16-36(27(39)20-8-11-23(31)24(32)15-20)18(2)14-22(25)28(40)37(29)21-9-6-19(7-10-21)26(38)33-3/h6-11,15,18H,4-5,12-14,16-17H2,1-3H3,(H,33,38)(H,34,35)/t18-/m1/s1.
What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 582.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).