[6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C40H45N5O3 — CID 59727567

About [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727567) has the molecular formula C40H45N5O3 and a molecular weight of 643.83 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59727567
• Molecular Formula: C40H45N5O3
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.35
• IUPAC Name: [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cc(Cc2ccc(N3CCC4(CC3)CNC4)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1CN1CCCC1
• InChI: InChI=1S/C40H45N5O3/c46-39(45-17-3-4-33(45)24-43-15-1-2-16-43)35-23-31(20-28-5-9-32(10-6-28)44-18-13-40(14-19-44)25-41-26-40)42-36-11-7-29(21-34(35)36)30-8-12-37-38(22-30)48-27-47-37/h5-12,21-23,33,41H,1-4,13-20,24-27H2
• InChIKey: CWJQOWMAYBUMBI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 70.17 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	643.83
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727567) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Cc2ccc(N3CCC4(CC3)CNC4)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1CN1CCCC1.

What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is CWJQOWMAYBUMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O3/c46-39(45-17-3-4-33(45)24-43-15-1-2-16-43)35-23-31(20-28-5-9-32(10-6-28)44-18-13-40(14-19-44)25-41-26-40)42-36-11-7-29(21-34(35)36)30-8-12-37-38(22-30)48-27-47-37/h5-12,21-23,33,41H,1-4,13-20,24-27H2.

What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 643.83 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).