ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C27H33N7O4 — CID 67203280

About ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 67203280) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• PubChem CID: 67203280
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• SMILES: CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc1-2
• InChI: InChI=1S/C27H33N7O4/c1-5-38-26(36)23-19-8-6-17-15-28-27(31-22(17)24(19)34(3)32-23)30-20-9-7-16(14-21(20)37-4)25(35)29-18-10-12-33(2)13-11-18/h7,9,14-15,18H,5-6,8,10-13H2,1-4H3,(H,29,35)(H,28,30,31)
• InChIKey: NQDDOQRBJYEPJX-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The IUPAC name of ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 67203280) is ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

What is the SMILES notation for ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The canonical SMILES for ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc1-2.

What is the InChIKey of ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The InChIKey is NQDDOQRBJYEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-5-38-26(36)23-19-8-6-17-15-28-27(31-22(17)24(19)34(3)32-23)30-20-9-7-16(14-21(20)37-4)25(35)29-18-10-12-33(2)13-11-18/h7,9,14-15,18H,5-6,8,10-13H2,1-4H3,(H,29,35)(H,28,30,31).

What are the key properties of ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 67203280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).