methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate

C27H29N7O4 — CID 70835549

About methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate

methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate (PubChem CID 70835549) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate
• PubChem CID: 70835549
• Molecular Formula: C27H29N7O4
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate
• SMILES: COC(=O)C(Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(N2Cc3cc(C#N)ccc3NC2=O)CC1
• InChI: InChI=1S/C27H29N7O4/c1-16-9-18(11-19-14-29-32-24(16)19)12-23(25(35)38-2)31-26(36)33-7-5-21(6-8-33)34-15-20-10-17(13-28)3-4-22(20)30-27(34)37/h3-4,9-11,14,21,23H,5-8,12,15H2,1-2H3,(H,29,32)(H,30,37)(H,31,36)
• InChIKey: XSDNJUCXHNKUCB-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 143.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate?

The IUPAC name of methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate (CID 70835549) is methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate.

What is the SMILES notation for methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate?

The canonical SMILES for methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate is COC(=O)C(Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(N2Cc3cc(C#N)ccc3NC2=O)CC1.

What is the InChIKey of methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate?

The InChIKey is XSDNJUCXHNKUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-16-9-18(11-19-14-29-32-24(16)19)12-23(25(35)38-2)31-26(36)33-7-5-21(6-8-33)34-15-20-10-17(13-28)3-4-22(20)30-27(34)37/h3-4,9-11,14,21,23H,5-8,12,15H2,1-2H3,(H,29,32)(H,30,37)(H,31,36).

What are the key properties of methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate?

methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate has a molecular weight of 515.57 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate is sourced from PubChem (CID 70835549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).