4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile

C23H30N4 — CID 70759200

IUPAC4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCC3(CCCN(Cc4ccccc4)C3)C2)cc1C#N
InChIInChI=1S/C23H30N4/c1-25-15-21(13-22(25)14-24)17-27-12-6-10-23(19-27)9-5-11-26(18-23)16-20-7-3-2-4-8-20/h2-4,7-8,13,15H,5-6,9-12,16-19H2,1H3
InChIKeySKESXAHCNOBXRW-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.77
Rot. Bonds4

About 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile

4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 70759200) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID70759200
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC Name4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCC3(CCCN(Cc4ccccc4)C3)C2)cc1C#N
InChIInChI=1S/C23H30N4/c1-25-15-21(13-22(25)14-24)17-27-12-6-10-23(19-27)9-5-11-26(18-23)16-20-7-3-2-4-8-20/h2-4,7-8,13,15H,5-6,9-12,16-19H2,1H3
InChIKeySKESXAHCNOBXRW-UHFFFAOYSA-N
XLogP3.77
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 2868838
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95888868
4-[[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 56902138
4-[[(5S)-7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 97149326
4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 56906132
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
8-benzyl-3,8-diazaspiro[5.6]dodecane
CID 82665591
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
8-benzyl-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70738812
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
(3S)-1-benzyl-3-bromo-3-methylpiperidine
CID 97176093
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105

Frequently Asked Questions

What is the IUPAC name of 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile (CID 70759200) is 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CN2CCCC3(CCCN(Cc4ccccc4)C3)C2)cc1C#N.
What is the InChIKey of 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is SKESXAHCNOBXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4/c1-25-15-21(13-22(25)14-24)17-27-12-6-10-23(19-27)9-5-11-26(18-23)16-20-7-3-2-4-8-20/h2-4,7-8,13,15H,5-6,9-12,16-19H2,1H3.
What are the key properties of 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 362.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 70759200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).