7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide

C27H29N5O3 — CID 42436335

IUPAC7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@@H]2C32CC2)cc2nc(-c3cccnc3)n(C)c12
InChIInChI=1S/C27H29N5O3/c1-32-24-21(30-23(33)15-35-2)11-17(12-22(24)31-25(32)16-4-3-9-28-13-16)26(34)29-14-18-10-19-5-6-20(18)27(19)7-8-27/h3-6,9,11-13,18-20H,7-8,10,14-15H2,1-2H3,(H,29,34)(H,30,33)/t18-,19+,20-/m0/s1
InChIKeyHOVKVTAFCAJVBE-ZCNNSNEGSA-N
MW471.56 g/mol
LogP3.55
Rot. Bonds7

About 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide

7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 42436335) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID42436335
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@@H]2C32CC2)cc2nc(-c3cccnc3)n(C)c12
InChIInChI=1S/C27H29N5O3/c1-32-24-21(30-23(33)15-35-2)11-17(12-22(24)31-25(32)16-4-3-9-28-13-16)26(34)29-14-18-10-19-5-6-20(18)27(19)7-8-27/h3-6,9,11-13,18-20H,7-8,10,14-15H2,1-2H3,(H,29,34)(H,30,33)/t18-,19+,20-/m0/s1
InChIKeyHOVKVTAFCAJVBE-ZCNNSNEGSA-N
XLogP3.55
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide (CID 42436335) is 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide is COCC(=O)Nc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@@H]2C32CC2)cc2nc(-c3cccnc3)n(C)c12.
What is the InChIKey of 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is HOVKVTAFCAJVBE-ZCNNSNEGSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-32-24-21(30-23(33)15-35-2)11-17(12-22(24)31-25(32)16-4-3-9-28-13-16)26(34)29-14-18-10-19-5-6-20(18)27(19)7-8-27/h3-6,9,11-13,18-20H,7-8,10,14-15H2,1-2H3,(H,29,34)(H,30,33)/t18-,19+,20-/m0/s1.
What are the key properties of 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide?
7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methoxyacetyl)amino]-1-methyl-2-pyridin-3-yl-N-[[(1S,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 42436335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).