ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H31N7O3 — CID 121434754

About ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434754) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 121434754
• Molecular Formula: C32H31N7O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.25
• IUPAC Name: ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N(C)Cc5cccc6cccnc56)cc4)nc23)CC1
• InChI: InChI=1S/C32H31N7O3/c1-3-42-32(41)38-19-15-22(16-20-38)27-10-6-18-39-29(27)35-31(36-39)34-26-13-11-24(12-14-26)30(40)37(2)21-25-8-4-7-23-9-5-17-33-28(23)25/h4-15,17-18H,3,16,19-21H2,1-2H3,(H,34,36)
• InChIKey: RKWYKCXXRLXUDY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434754) is ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N(C)Cc5cccc6cccnc56)cc4)nc23)CC1.

What is the InChIKey of ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is RKWYKCXXRLXUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-3-42-32(41)38-19-15-22(16-20-38)27-10-6-18-39-29(27)35-31(36-39)34-26-13-11-24(12-14-26)30(40)37(2)21-25-8-4-7-23-9-5-17-33-28(23)25/h4-15,17-18H,3,16,19-21H2,1-2H3,(H,34,36).

What are the key properties of ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 561.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).