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

C27H29N5O3 — CID 126498641

About 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

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 (PubChem CID 126498641) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126498641
• Molecular Formula: C27H29N5O3
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.23
• IUPAC Name: 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
• SMILES: COc1cc(C2CC2)ncc1N1C[C@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
• InChI: InChI=1S/C27H29N5O3/c1-26(15-31-17-30-20-7-4-18(12-28)10-22(20)31)8-3-9-27(14-26)16-32(25(33)35-27)23-13-29-21(19-5-6-19)11-24(23)34-2/h4,7,10-11,13,17,19H,3,5-6,8-9,14-16H2,1-2H3/t26-,27+/m0/s1
• InChIKey: HFYRWEVCCGNMHF-RRPNLBNLSA-N
• XLogP: 5.16
• TPSA: 93.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C2CC2)ncc1N1C[C@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O.

What is the InChIKey of 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?

The InChIKey is HFYRWEVCCGNMHF-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-26(15-31-17-30-20-7-4-18(12-28)10-22(20)31)8-3-9-27(14-26)16-32(25(33)35-27)23-13-29-21(19-5-6-19)11-24(23)34-2/h4,7,10-11,13,17,19H,3,5-6,8-9,14-16H2,1-2H3/t26-,27+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 471.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126498641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).