3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile

C19H20N4O2 — CID 170942548

IUPAC3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(CC3C[C@@]4(CCC35CC5)CNC(=O)O4)c2c1
InChIInChI=1S/C19H20N4O2/c20-9-13-1-2-15-16(7-13)23(12-22-15)10-14-8-19(11-21-17(24)25-19)6-5-18(14)3-4-18/h1-2,7,12,14H,3-6,8,10-11H2,(H,21,24)/t14?,19-/m0/s1
InChIKeyBOBOPQYFKNGZCA-PKDNWHCCSA-N
MW336.39 g/mol
LogP2.97
Rot. Bonds2

About 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile

3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 170942548) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID170942548
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(CC3C[C@@]4(CCC35CC5)CNC(=O)O4)c2c1
InChIInChI=1S/C19H20N4O2/c20-9-13-1-2-15-16(7-13)23(12-22-15)10-14-8-19(11-21-17(24)25-19)6-5-18(14)3-4-18/h1-2,7,12,14H,3-6,8,10-11H2,(H,21,24)/t14?,19-/m0/s1
InChIKeyBOBOPQYFKNGZCA-PKDNWHCCSA-N
XLogP2.97
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile (CID 170942548) is 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(CC3C[C@@]4(CCC35CC5)CNC(=O)O4)c2c1.
What is the InChIKey of 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is BOBOPQYFKNGZCA-PKDNWHCCSA-N. The full InChI is InChI=1S/C19H20N4O2/c20-9-13-1-2-15-16(7-13)23(12-22-15)10-14-8-19(11-21-17(24)25-19)6-5-18(14)3-4-18/h1-2,7,12,14H,3-6,8,10-11H2,(H,21,24)/t14?,19-/m0/s1.
What are the key properties of 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 336.39 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S)-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 170942548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).