acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide

C39H52N6O5 — CID 67405046

About acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide

acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 67405046) has the molecular formula C39H52N6O5 and a molecular weight of 684.88 g/mol. Its IUPAC name is acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 67405046
• Molecular Formula: C39H52N6O5
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.40
• IUPAC Name: acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: CC(=O)O.COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccc(N4CCN(CC(C)C)CC4)cc3)cn2)c1C
• InChI: InChI=1S/C37H48N6O3.C2H4O2/c1-25(2)24-41-16-18-42(19-17-41)30-11-8-27(9-12-30)22-39-36(44)28-10-15-35(38-23-28)43-31-13-14-32(43)21-29(20-31)40-37(45)33-6-5-7-34(46-4)26(33)3;1-2(3)4/h5-12,15,23,25,29,31-32H,13-14,16-22,24H2,1-4H3,(H,39,44)(H,40,45);1H3,(H,3,4)
• InChIKey: PRKUDTMELSEMQK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 127.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide (CID 67405046) is acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide is CC(=O)O.COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccc(N4CCN(CC(C)C)CC4)cc3)cn2)c1C.

What is the InChIKey of acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is PRKUDTMELSEMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O3.C2H4O2/c1-25(2)24-41-16-18-42(19-17-41)30-11-8-27(9-12-30)22-39-36(44)28-10-15-35(38-23-28)43-31-13-14-32(43)21-29(20-31)40-37(45)33-6-5-7-34(46-4)26(33)3;1-2(3)4/h5-12,15,23,25,29,31-32H,13-14,16-22,24H2,1-4H3,(H,39,44)(H,40,45);1H3,(H,3,4).

What are the key properties of acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide?

acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 684.88 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67405046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).