1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide

C31H42N8O3 — CID 170450974

About 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide

1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 170450974) has the molecular formula C31H42N8O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
• PubChem CID: 170450974
• Molecular Formula: C31H42N8O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.34
• IUPAC Name: 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CC[C@H](OC)C4)(C(=O)NCC(C)C)CC3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C31H42N8O3/c1-5-42-24-14-25(28-26-17-34-35-29(26)36-39(28)19-24)22-6-7-27(32-16-22)38-12-9-31(10-13-38,30(40)33-15-21(2)3)20-37-11-8-23(18-37)41-4/h6-7,14,16-17,19,21,23H,5,8-13,15,18,20H2,1-4H3,(H,33,40)(H,35,36)/t23-/m0/s1
• InChIKey: VVJFABKYWYOYMZ-QHCPKHFHSA-N
• XLogP: 3.75
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide?

The IUPAC name of 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide (CID 170450974) is 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide is CCOc1cc(-c2ccc(N3CCC(CN4CC[C@H](OC)C4)(C(=O)NCC(C)C)CC3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide?

The InChIKey is VVJFABKYWYOYMZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H42N8O3/c1-5-42-24-14-25(28-26-17-34-35-29(26)36-39(28)19-24)22-6-7-27(32-16-22)38-12-9-31(10-13-38,30(40)33-15-21(2)3)20-37-11-8-23(18-37)41-4/h6-7,14,16-17,19,21,23H,5,8-13,15,18,20H2,1-4H3,(H,33,40)(H,35,36)/t23-/m0/s1.

What are the key properties of 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide?

1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 170450974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).