methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

C27H32N4O3 — CID 71693174

IUPACmethyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)c4cccnc4)C=C3C)[nH]c2c1
InChIInChI=1S/C27H32N4O3/c1-16(2)22-11-20(13-25-30-23-8-7-18(27(33)34-4)12-24(23)31-25)17(3)10-21(22)15-29-26(32)19-6-5-9-28-14-19/h5-10,12,14,16,20-22H,11,13,15H2,1-4H3,(H,29,32)(H,30,31)/t20-,21-,22-/m0/s1
InChIKeyBQOTZPJQHDUDSE-FKBYEOEOSA-N
MW460.58 g/mol
LogP4.57
Rot. Bonds7

About methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 71693174) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID71693174
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Namemethyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)c4cccnc4)C=C3C)[nH]c2c1
InChIInChI=1S/C27H32N4O3/c1-16(2)22-11-20(13-25-30-23-8-7-18(27(33)34-4)12-24(23)31-25)17(3)10-21(22)15-29-26(32)19-6-5-9-28-14-19/h5-10,12,14,16,20-22H,11,13,15H2,1-4H3,(H,29,32)(H,30,31)/t20-,21-,22-/m0/s1
InChIKeyBQOTZPJQHDUDSE-FKBYEOEOSA-N
XLogP4.57
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (CID 71693174) is methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)c4cccnc4)C=C3C)[nH]c2c1.
What is the InChIKey of methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is BQOTZPJQHDUDSE-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-16(2)22-11-20(13-25-30-23-8-7-18(27(33)34-4)12-24(23)31-25)17(3)10-21(22)15-29-26(32)19-6-5-9-28-14-19/h5-10,12,14,16,20-22H,11,13,15H2,1-4H3,(H,29,32)(H,30,31)/t20-,21-,22-/m0/s1.
What are the key properties of methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 71693174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).