methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate

C25H28Cl2N4O4 — CID 167416366

About methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 167416366) has the molecular formula C25H28Cl2N4O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate
• PubChem CID: 167416366
• Molecular Formula: C25H28Cl2N4O4
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.15
• IUPAC Name: methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate
• SMILES: COC(=O)C12CC(n3c(NC(C)C)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(Cl)c3)C4)(C1)C2
• InChI: InChI=1S/C25H28Cl2N4O4/c1-13(2)28-23-29-19-9-30(20(32)15-5-6-17(26)18(27)8-15)14(3)7-16(19)21(33)31(23)25-10-24(11-25,12-25)22(34)35-4/h5-6,8,13-14H,7,9-12H2,1-4H3,(H,28,29)/t14-,24?,25?/m1/s1
• InChIKey: WWQIXDJUOBYLFI-PAYKONRZSA-N
• XLogP: 4.01
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate?

The IUPAC name of methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 167416366) is methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate.

What is the SMILES notation for methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate?

The canonical SMILES for methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(n3c(NC(C)C)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(Cl)c3)C4)(C1)C2.

What is the InChIKey of methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate?

The InChIKey is WWQIXDJUOBYLFI-PAYKONRZSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4/c1-13(2)28-23-29-19-9-30(20(32)15-5-6-17(26)18(27)8-15)14(3)7-16(19)21(33)31(23)25-10-24(11-25,12-25)22(34)35-4/h5-6,8,13-14H,7,9-12H2,1-4H3,(H,28,29)/t14-,24?,25?/m1/s1.

What are the key properties of methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate?

methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 519.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 167416366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).