3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C25H26N6O3 — CID 71227611

IUPAC3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C#N)c1cc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)on1
InChIInChI=1S/C25H26N6O3/c1-23(2,13-27)20-10-21(34-29-20)31-15-25(33-22(31)32)8-4-7-24(3,12-25)14-30-16-28-18-6-5-17(11-26)9-19(18)30/h5-6,9-10,16H,4,7-8,12,14-15H2,1-3H3/t24-,25-/m0/s1
InChIKeyPLPLZKXXPZXNTR-DQEYMECFSA-N
MW458.52 g/mol
LogP4.67
Rot. Bonds4

About 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71227611) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71227611
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C#N)c1cc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)on1
InChIInChI=1S/C25H26N6O3/c1-23(2,13-27)20-10-21(34-29-20)31-15-25(33-22(31)32)8-4-7-24(3,12-25)14-30-16-28-18-6-5-17(11-26)9-19(18)30/h5-6,9-10,16H,4,7-8,12,14-15H2,1-3H3/t24-,25-/m0/s1
InChIKeyPLPLZKXXPZXNTR-DQEYMECFSA-N
XLogP4.67
TPSA120.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile with MolForge

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Related Compounds

3-[[(5S,7S)-3-(3-tert-butyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227656
3-[[3-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 78041525
3-[[(5S,7S)-3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227639
3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 78041587
3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 123206214
3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227586
3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71474186
3-[[(5S,7S)-7-methyl-3-(6-methyl-3-pyridinyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 90109135
3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71483653
3-[[(5S,7S)-7-methyl-3-(2-methylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71473982
3-[[(5S,7S)-3-(2,6-dimethoxy-3-pyridinyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227495
3-[[(5R,7S)-3-(6-cyclopropyl-4-methoxy-3-pyridinyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 126498641

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71227611) is 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC(C)(C#N)c1cc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)on1.
What is the InChIKey of 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is PLPLZKXXPZXNTR-DQEYMECFSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-23(2,13-27)20-10-21(34-29-20)31-15-25(33-22(31)32)8-4-7-24(3,12-25)14-30-16-28-18-6-5-17(11-26)9-19(18)30/h5-6,9-10,16H,4,7-8,12,14-15H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71227611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).