methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

C39H42N6O3 — CID 68968175

About methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68968175) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
• PubChem CID: 68968175
• Molecular Formula: C39H42N6O3
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.33
• IUPAC Name: methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
• SMILES: CCc1nn2c(c1C1CCN(Cc3c(-c4ccccc4)nc4ccccc4c3C(=O)NN(C(=O)OC)c3ccccc3)CC1)CCCC2
• InChI: InChI=1S/C39H42N6O3/c1-3-32-35(34-20-12-13-23-44(34)41-32)27-21-24-43(25-22-27)26-31-36(38(46)42-45(39(47)48-2)29-16-8-5-9-17-29)30-18-10-11-19-33(30)40-37(31)28-14-6-4-7-15-28/h4-11,14-19,27H,3,12-13,20-26H2,1-2H3,(H,42,46)
• InChIKey: YLUYOAYVHYOQFU-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?

The IUPAC name of methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68968175) is methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

What is the SMILES notation for methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?

The canonical SMILES for methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is CCc1nn2c(c1C1CCN(Cc3c(-c4ccccc4)nc4ccccc4c3C(=O)NN(C(=O)OC)c3ccccc3)CC1)CCCC2.

What is the InChIKey of methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?

The InChIKey is YLUYOAYVHYOQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O3/c1-3-32-35(34-20-12-13-23-44(34)41-32)27-21-24-43(25-22-27)26-31-36(38(46)42-45(39(47)48-2)29-16-8-5-9-17-29)30-18-10-11-19-33(30)40-37(31)28-14-6-4-7-15-28/h4-11,14-19,27H,3,12-13,20-26H2,1-2H3,(H,42,46).

What are the key properties of methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?

methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 642.80 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68968175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).