2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole

C34H28N6 — CID 70837035

IUPAC2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole
SMILESC(#Cc1ccc2c(ccc3[nH]c([C@@H]4CC5CC5N4)nc32)c1)c1ccc2c(ccc3[nH]c([C@@H]4CC5CC5N4)nc32)c1
InChIInChI=1S/C34H28N6/c1(17-3-7-23-19(11-17)5-9-25-31(23)39-33(37-25)29-15-21-13-27(21)35-29)2-18-4-8-24-20(12-18)6-10-26-32(24)40-34(38-26)30-16-22-14-28(22)36-30/h3-12,21-22,27-30,35-36H,13-16H2,(H,37,39)(H,38,40)/t21?,22?,27?,28?,29-,30-/m0/s1
InChIKeyPBHCLOXLUGUWBX-JBMLXZNUSA-N
MW520.64 g/mol
LogP5.99
Rot. Bonds2

About 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole

2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole (PubChem CID 70837035) has the molecular formula C34H28N6 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole
PubChem CID70837035
Molecular FormulaC34H28N6
Molecular Weight520.64 g/mol
Exact Mass520.24
IUPAC Name2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole
SMILESC(#Cc1ccc2c(ccc3[nH]c([C@@H]4CC5CC5N4)nc32)c1)c1ccc2c(ccc3[nH]c([C@@H]4CC5CC5N4)nc32)c1
InChIInChI=1S/C34H28N6/c1(17-3-7-23-19(11-17)5-9-25-31(23)39-33(37-25)29-15-21-13-27(21)35-29)2-18-4-8-24-20(12-18)6-10-26-32(24)40-34(38-26)30-16-22-14-28(22)36-30/h3-12,21-22,27-30,35-36H,13-16H2,(H,37,39)(H,38,40)/t21?,22?,27?,28?,29-,30-/m0/s1
InChIKeyPBHCLOXLUGUWBX-JBMLXZNUSA-N
XLogP5.99
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole?
The IUPAC name of 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole (CID 70837035) is 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole is C(#Cc1ccc2c(ccc3[nH]c([C@@H]4CC5CC5N4)nc32)c1)c1ccc2c(ccc3[nH]c([C@@H]4CC5CC5N4)nc32)c1.
What is the InChIKey of 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole?
The InChIKey is PBHCLOXLUGUWBX-JBMLXZNUSA-N. The full InChI is InChI=1S/C34H28N6/c1(17-3-7-23-19(11-17)5-9-25-31(23)39-33(37-25)29-15-21-13-27(21)35-29)2-18-4-8-24-20(12-18)6-10-26-32(24)40-34(38-26)30-16-22-14-28(22)36-30/h3-12,21-22,27-30,35-36H,13-16H2,(H,37,39)(H,38,40)/t21?,22?,27?,28?,29-,30-/m0/s1.
What are the key properties of 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole?
2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole has a molecular weight of 520.64 g/mol, XLogP of 5.99, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 70837035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).