[3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C30H56N6O — CID 140812982

IUPAC[3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CCCC(CN3CNC4CCC(C5CCC(CNCCN)CC5)CC43)C2)CC1
InChIInChI=1S/C30H56N6O/c1-34-14-3-15-35(17-16-34)30(37)27-5-2-4-24(18-27)21-36-22-33-28-11-10-26(19-29(28)36)25-8-6-23(7-9-25)20-32-13-12-31/h23-29,32-33H,2-22,31H2,1H3
InChIKeyNKMHXWHPEPMCGR-UHFFFAOYSA-N
MW516.82 g/mol
LogP2.71
Rot. Bonds8

About [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 140812982) has the molecular formula C30H56N6O and a molecular weight of 516.82 g/mol. Its IUPAC name is [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID140812982
Molecular FormulaC30H56N6O
Molecular Weight516.82 g/mol
Exact Mass516.45
IUPAC Name[3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CCCC(CN3CNC4CCC(C5CCC(CNCCN)CC5)CC43)C2)CC1
InChIInChI=1S/C30H56N6O/c1-34-14-3-15-35(17-16-34)30(37)27-5-2-4-24(18-27)21-36-22-33-28-11-10-26(19-29(28)36)25-8-6-23(7-9-25)20-32-13-12-31/h23-29,32-33H,2-22,31H2,1H3
InChIKeyNKMHXWHPEPMCGR-UHFFFAOYSA-N
XLogP2.71
TPSA76.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.82
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 140812982) is [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)C2CCCC(CN3CNC4CCC(C5CCC(CNCCN)CC5)CC43)C2)CC1.
What is the InChIKey of [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NKMHXWHPEPMCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N6O/c1-34-14-3-15-35(17-16-34)30(37)27-5-2-4-24(18-27)21-36-22-33-28-11-10-26(19-29(28)36)25-8-6-23(7-9-25)20-32-13-12-31/h23-29,32-33H,2-22,31H2,1H3.
What are the key properties of [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 516.82 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]cyclohexyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 140812982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).