acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane

C34H40N6 — CID 143849149

IUPACacetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane
SMILESC#C.CC.CC1CC1NCc1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5)nc3-4)cc2)[nH]1
InChIInChI=1S/C30H32N6.C2H6.C2H2/c1-16-10-24(16)31-15-28-32-14-27(34-28)18-4-2-17(3-5-18)19-6-8-22-20(11-19)7-9-23-29(22)36-30(35-23)26-13-21-12-25(21)33-26;2*1-2/h2-6,8,11,14,16,21,24-26,31,33H,7,9-10,12-13,15H2,1H3,(H,32,34)(H,35,36);1-2H3;1-2H/t16?,21-,24?,25-,26+;;/m1../s1
InChIKeyBFVGRLQVIKBQNH-KHMFWTTHSA-N
MW532.74 g/mol
LogP6.43
Rot. Bonds6

About acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane

acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane (PubChem CID 143849149) has the molecular formula C34H40N6 and a molecular weight of 532.74 g/mol. Its IUPAC name is acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane.

Molecular Properties

Compound Nameacetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane
PubChem CID143849149
Molecular FormulaC34H40N6
Molecular Weight532.74 g/mol
Exact Mass532.33
IUPAC Nameacetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane
SMILESC#C.CC.CC1CC1NCc1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5)nc3-4)cc2)[nH]1
InChIInChI=1S/C30H32N6.C2H6.C2H2/c1-16-10-24(16)31-15-28-32-14-27(34-28)18-4-2-17(3-5-18)19-6-8-22-20(11-19)7-9-23-29(22)36-30(35-23)26-13-21-12-25(21)33-26;2*1-2/h2-6,8,11,14,16,21,24-26,31,33H,7,9-10,12-13,15H2,1H3,(H,32,34)(H,35,36);1-2H3;1-2H/t16?,21-,24?,25-,26+;;/m1../s1
InChIKeyBFVGRLQVIKBQNH-KHMFWTTHSA-N
XLogP6.43
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane?
The IUPAC name of acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane (CID 143849149) is acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane.
What is the SMILES notation for acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane?
The canonical SMILES for acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane is C#C.CC.CC1CC1NCc1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5)nc3-4)cc2)[nH]1.
What is the InChIKey of acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane?
The InChIKey is BFVGRLQVIKBQNH-KHMFWTTHSA-N. The full InChI is InChI=1S/C30H32N6.C2H6.C2H2/c1-16-10-24(16)31-15-28-32-14-27(34-28)18-4-2-17(3-5-18)19-6-8-22-20(11-19)7-9-23-29(22)36-30(35-23)26-13-21-12-25(21)33-26;2*1-2/h2-6,8,11,14,16,21,24-26,31,33H,7,9-10,12-13,15H2,1H3,(H,32,34)(H,35,36);1-2H3;1-2H/t16?,21-,24?,25-,26+;;/m1../s1.
What are the key properties of acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane?
acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane has a molecular weight of 532.74 g/mol, XLogP of 6.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[[5-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-methylcyclopropan-1-amine;ethane is sourced from PubChem (CID 143849149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).