methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

C27H39N3O2 — CID 71693182

IUPACmethyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCCCC4)C=C3C)[nH]c2c1
InChIInChI=1S/C27H39N3O2/c1-17(2)23-13-20(18(3)12-21(23)16-28-22-8-6-5-7-9-22)15-26-29-24-11-10-19(27(31)32-4)14-25(24)30-26/h10-12,14,17,20-23,28H,5-9,13,15-16H2,1-4H3,(H,29,30)/t20-,21-,23-/m0/s1
InChIKeyDSGTTYVEKTZFJR-FUDKSRODSA-N
MW437.63 g/mol
LogP5.67
Rot. Bonds7

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

methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 71693182) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID71693182
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Namemethyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCCCC4)C=C3C)[nH]c2c1
InChIInChI=1S/C27H39N3O2/c1-17(2)23-13-20(18(3)12-21(23)16-28-22-8-6-5-7-9-22)15-26-29-24-11-10-19(27(31)32-4)14-25(24)30-26/h10-12,14,17,20-23,28H,5-9,13,15-16H2,1-4H3,(H,29,30)/t20-,21-,23-/m0/s1
InChIKeyDSGTTYVEKTZFJR-FUDKSRODSA-N
XLogP5.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (CID 71693182) is methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCCCC4)C=C3C)[nH]c2c1.
What is the InChIKey of methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is DSGTTYVEKTZFJR-FUDKSRODSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-17(2)23-13-20(18(3)12-21(23)16-28-22-8-6-5-7-9-22)15-26-29-24-11-10-19(27(31)32-4)14-25(24)30-26/h10-12,14,17,20-23,28H,5-9,13,15-16H2,1-4H3,(H,29,30)/t20-,21-,23-/m0/s1.
What are the key properties of methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 437.63 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 71693182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).