4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide

C32H38N6O2 — CID 134277633

IUPAC4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C#N)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C32H38N6O2/c1-6-28(39)37-14-13-32(20-37)16-25(17-32)38-27-12-9-23(19-34-21(2)31(3,4)5)15-26(27)35-30(38)36-29(40)24-10-7-22(18-33)8-11-24/h6-12,15,21,25,34H,1,13-14,16-17,19-20H2,2-5H3,(H,35,36,40)/t21-,25?,32?/m0/s1
InChIKeyWFTDUNFLISNELR-MDLJXKODSA-N
MW538.70 g/mol
LogP5.42
Rot. Bonds7

About 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide

4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide (PubChem CID 134277633) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
PubChem CID134277633
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC Name4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C#N)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C32H38N6O2/c1-6-28(39)37-14-13-32(20-37)16-25(17-32)38-27-12-9-23(19-34-21(2)31(3,4)5)15-26(27)35-30(38)36-29(40)24-10-7-22(18-33)8-11-24/h6-12,15,21,25,34H,1,13-14,16-17,19-20H2,2-5H3,(H,35,36,40)/t21-,25?,32?/m0/s1
InChIKeyWFTDUNFLISNELR-MDLJXKODSA-N
XLogP5.42
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide (CID 134277633) is 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C#N)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.
What is the InChIKey of 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?
The InChIKey is WFTDUNFLISNELR-MDLJXKODSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-6-28(39)37-14-13-32(20-37)16-25(17-32)38-27-12-9-23(19-34-21(2)31(3,4)5)15-26(27)35-30(38)36-29(40)24-10-7-22(18-33)8-11-24/h6-12,15,21,25,34H,1,13-14,16-17,19-20H2,2-5H3,(H,35,36,40)/t21-,25?,32?/m0/s1.
What are the key properties of 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?
4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide has a molecular weight of 538.70 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 134277633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).