4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile

C36H32Cl2N5O2+ — CID 147563807

IUPAC4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2CCCC2c2ccc[n+](C3CC(c4ccc5c(c4)OCO5)N(c4ccc(C#N)c(Cl)c4C)C3)c2)ccc(C#N)c1Cl
InChIInChI=1S/C36H32Cl2N5O2/c1-22-29(10-7-25(17-39)35(22)37)42-14-4-6-31(42)27-5-3-13-41(19-27)28-16-32(24-9-12-33-34(15-24)45-21-44-33)43(20-28)30-11-8-26(18-40)36(38)23(30)2/h3,5,7-13,15,19,28,31-32H,4,6,14,16,20-21H2,1-2H3/q+1
InChIKeyWCHUZPVKRFNWJA-UHFFFAOYSA-N
MW637.59 g/mol
LogP7.90
Rot. Bonds5

About 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile

4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 147563807) has the molecular formula C36H32Cl2N5O2+ and a molecular weight of 637.59 g/mol. Its IUPAC name is 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile
PubChem CID147563807
Molecular FormulaC36H32Cl2N5O2+
Molecular Weight637.59 g/mol
Exact Mass636.19
IUPAC Name4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2CCCC2c2ccc[n+](C3CC(c4ccc5c(c4)OCO5)N(c4ccc(C#N)c(Cl)c4C)C3)c2)ccc(C#N)c1Cl
InChIInChI=1S/C36H32Cl2N5O2/c1-22-29(10-7-25(17-39)35(22)37)42-14-4-6-31(42)27-5-3-13-41(19-27)28-16-32(24-9-12-33-34(15-24)45-21-44-33)43(20-28)30-11-8-26(18-40)36(38)23(30)2/h3,5,7-13,15,19,28,31-32H,4,6,14,16,20-21H2,1-2H3/q+1
InChIKeyWCHUZPVKRFNWJA-UHFFFAOYSA-N
XLogP7.90
TPSA76.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.59
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
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2-chloro-3-methyl-4-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 89483293
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CID 51874624
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile
CID 99778539
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CID 59511948
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CID 9338660
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754253
4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile (CID 147563807) is 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2CCCC2c2ccc[n+](C3CC(c4ccc5c(c4)OCO5)N(c4ccc(C#N)c(Cl)c4C)C3)c2)ccc(C#N)c1Cl.
What is the InChIKey of 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is WCHUZPVKRFNWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N5O2/c1-22-29(10-7-25(17-39)35(22)37)42-14-4-6-31(42)27-5-3-13-41(19-27)28-16-32(24-9-12-33-34(15-24)45-21-44-33)43(20-28)30-11-8-26(18-40)36(38)23(30)2/h3,5,7-13,15,19,28,31-32H,4,6,14,16,20-21H2,1-2H3/q+1.
What are the key properties of 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile?
4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 637.59 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 147563807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).