4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C23H28N4O — CID 3232970

IUPAC4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESCn1cccc1C(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C23H28N4O/c1-25-12-2-3-21(25)22(28)27-15-10-23(11-16-27)8-13-26(14-9-23)18-20-6-4-19(17-24)5-7-20/h2-7,12H,8-11,13-16,18H2,1H3
InChIKeyDSKSAKUOHYKFIU-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.42
Rot. Bonds3

About 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 3232970) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID3232970
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESCn1cccc1C(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C23H28N4O/c1-25-12-2-3-21(25)22(28)27-15-10-23(11-16-27)8-13-26(14-9-23)18-20-6-4-19(17-24)5-7-20/h2-7,12H,8-11,13-16,18H2,1H3
InChIKeyDSKSAKUOHYKFIU-UHFFFAOYSA-N
XLogP3.42
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 3232970) is 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is Cn1cccc1C(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is DSKSAKUOHYKFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-25-12-2-3-21(25)22(28)27-15-10-23(11-16-27)8-13-26(14-9-23)18-20-6-4-19(17-24)5-7-20/h2-7,12H,8-11,13-16,18H2,1H3.
What are the key properties of 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 376.50 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 3232970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).