2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole

C32H34N6 — CID 70987271

IUPAC2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole
SMILESCCc1[nH]c([C@@H]2C[C@H]3C[C@H]3N2)nc1-c1ccc(-c2ccc3c(c2)CCc2[nH]c([C@@H]4C[C@H]5C[C@H]5N4)nc2-3)cc1
InChIInChI=1S/C32H34N6/c1-2-23-29(37-31(35-23)27-14-20-12-25(20)33-27)17-5-3-16(4-6-17)18-7-9-22-19(11-18)8-10-24-30(22)38-32(36-24)28-15-21-13-26(21)34-28/h3-7,9,11,20-21,25-28,33-34H,2,8,10,12-15H2,1H3,(H,35,37)(H,36,38)/t20-,21-,25-,26-,27+,28+/m1/s1
InChIKeyVEUKJVSMSOLZBK-IKIOOZCCSA-N
MW502.67 g/mol
LogP5.64
Rot. Bonds5

About 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole

2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole (PubChem CID 70987271) has the molecular formula C32H34N6 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole
PubChem CID70987271
Molecular FormulaC32H34N6
Molecular Weight502.67 g/mol
Exact Mass502.28
IUPAC Name2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole
SMILESCCc1[nH]c([C@@H]2C[C@H]3C[C@H]3N2)nc1-c1ccc(-c2ccc3c(c2)CCc2[nH]c([C@@H]4C[C@H]5C[C@H]5N4)nc2-3)cc1
InChIInChI=1S/C32H34N6/c1-2-23-29(37-31(35-23)27-14-20-12-25(20)33-27)17-5-3-16(4-6-17)18-7-9-22-19(11-18)8-10-24-30(22)38-32(36-24)28-15-21-13-26(21)34-28/h3-7,9,11,20-21,25-28,33-34H,2,8,10,12-15H2,1H3,(H,35,37)(H,36,38)/t20-,21-,25-,26-,27+,28+/m1/s1
InChIKeyVEUKJVSMSOLZBK-IKIOOZCCSA-N
XLogP5.64
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole?
The IUPAC name of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole (CID 70987271) is 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole.
What is the SMILES notation for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole?
The canonical SMILES for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole is CCc1[nH]c([C@@H]2C[C@H]3C[C@H]3N2)nc1-c1ccc(-c2ccc3c(c2)CCc2[nH]c([C@@H]4C[C@H]5C[C@H]5N4)nc2-3)cc1.
What is the InChIKey of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole?
The InChIKey is VEUKJVSMSOLZBK-IKIOOZCCSA-N. The full InChI is InChI=1S/C32H34N6/c1-2-23-29(37-31(35-23)27-14-20-12-25(20)33-27)17-5-3-16(4-6-17)18-7-9-22-19(11-18)8-10-24-30(22)38-32(36-24)28-15-21-13-26(21)34-28/h3-7,9,11,20-21,25-28,33-34H,2,8,10,12-15H2,1H3,(H,35,37)(H,36,38)/t20-,21-,25-,26-,27+,28+/m1/s1.
What are the key properties of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole?
2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole has a molecular weight of 502.67 g/mol, XLogP of 5.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-ethyl-1H-imidazol-4-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazole is sourced from PubChem (CID 70987271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).