3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine

C36H53N5O2 — CID 163223021

About 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine

3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine (PubChem CID 163223021) has the molecular formula C36H53N5O2 and a molecular weight of 587.85 g/mol. Its IUPAC name is 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine
• PubChem CID: 163223021
• Molecular Formula: C36H53N5O2
• Molecular Weight: 587.85 g/mol
• Exact Mass: 587.42
• IUPAC Name: 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine
• SMILES: CC/C=C(/N=C(\C1=C(C)CN(c2cccc3cccc(CCCO)c23)CC1)N1CC2CCC(C1)N2)OC.CN1CCCC1
• InChI: InChI=1S/C31H42N4O2.C5H11N/c1-4-8-29(37-3)33-31(35-20-25-14-15-26(21-35)32-25)27-16-17-34(19-22(27)2)28-13-6-11-23-9-5-10-24(30(23)28)12-7-18-36;1-6-4-2-3-5-6/h5-6,8-11,13,25-26,32,36H,4,7,12,14-21H2,1-3H3;2-5H2,1H3/b29-8-,33-31+
• InChIKey: PWCAAIOWBOMGNC-HSVHYBMXSA-N
• XLogP: 5.74
• TPSA: 63.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine?

The IUPAC name of 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine (CID 163223021) is 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine.

What is the SMILES notation for 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine?

The canonical SMILES for 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine is CC/C=C(/N=C(\C1=C(C)CN(c2cccc3cccc(CCCO)c23)CC1)N1CC2CCC(C1)N2)OC.CN1CCCC1.

What is the InChIKey of 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine?

The InChIKey is PWCAAIOWBOMGNC-HSVHYBMXSA-N. The full InChI is InChI=1S/C31H42N4O2.C5H11N/c1-4-8-29(37-3)33-31(35-20-25-14-15-26(21-35)32-25)27-16-17-34(19-22(27)2)28-13-6-11-23-9-5-10-24(30(23)28)12-7-18-36;1-6-4-2-3-5-6/h5-6,8-11,13,25-26,32,36H,4,7,12,14-21H2,1-3H3;2-5H2,1H3/b29-8-,33-31+;.

What are the key properties of 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine?

3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine has a molecular weight of 587.85 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[4-[(E)-C-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxybut-1-enyl]carbonimidoyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]naphthalen-1-yl]propan-1-ol;1-methylpyrrolidine is sourced from PubChem (CID 163223021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).