N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C29H37N7O3 — CID 140682800

IUPACN-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc21
InChIInChI=1S/C29H37N7O3/c1-19(2)13-21(15-30)27(38)35-12-6-7-22(35)17-36-24-9-8-20(16-31-18-29(3,4)5)14-23(24)33-28(36)34-26(37)25-10-11-32-39-25/h8-11,13-14,19,22,31H,6-7,12,16-18H2,1-5H3,(H,33,34,37)
InChIKeyZPMXHBLIXDCJKL-UHFFFAOYSA-N
MW531.66 g/mol
LogP4.51
Rot. Bonds9

About N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 140682800) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID140682800
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC NameN-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc21
InChIInChI=1S/C29H37N7O3/c1-19(2)13-21(15-30)27(38)35-12-6-7-22(35)17-36-24-9-8-20(16-31-18-29(3,4)5)14-23(24)33-28(36)34-26(37)25-10-11-32-39-25/h8-11,13-14,19,22,31H,6-7,12,16-18H2,1-5H3,(H,33,34,37)
InChIKeyZPMXHBLIXDCJKL-UHFFFAOYSA-N
XLogP4.51
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 140682800) is N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc21.
What is the InChIKey of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is ZPMXHBLIXDCJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-19(2)13-21(15-30)27(38)35-12-6-7-22(35)17-36-24-9-8-20(16-31-18-29(3,4)5)14-23(24)33-28(36)34-26(37)25-10-11-32-39-25/h8-11,13-14,19,22,31H,6-7,12,16-18H2,1-5H3,(H,33,34,37).
What are the key properties of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 140682800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).