7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole

C31H32N6 — CID 67477656

IUPAC7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESCc1ccc(-c2ccc3c(ccc4[nH]c([C@@H]5CCCN5)nc43)c2)ccccc2[nH]c([C@@H]3CCCN3)nc12
InChIInChI=1S/C31H32N6/c1-19-10-11-20(6-2-3-7-24-28(19)36-30(34-24)26-8-4-16-32-26)21-12-14-23-22(18-21)13-15-25-29(23)37-31(35-25)27-9-5-17-33-27/h2-3,6-7,10-15,18,26-27,32-33H,4-5,8-9,16-17H2,1H3,(H,34,36)(H,35,37)/b3-2+,6-2-,7-3+,11-10+,19-10+,20-6+,20-11+,24-7+,28-19+/t26-,27-/m0/s1
InChIKeyKSVJCYFUBQVEKS-DUXNCTCVSA-N
MW488.64 g/mol
LogP6.54
Rot. Bonds3

About 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole

7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole (PubChem CID 67477656) has the molecular formula C31H32N6 and a molecular weight of 488.64 g/mol. Its IUPAC name is 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
PubChem CID67477656
Molecular FormulaC31H32N6
Molecular Weight488.64 g/mol
Exact Mass488.27
IUPAC Name7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESCc1ccc(-c2ccc3c(ccc4[nH]c([C@@H]5CCCN5)nc43)c2)ccccc2[nH]c([C@@H]3CCCN3)nc12
InChIInChI=1S/C31H32N6/c1-19-10-11-20(6-2-3-7-24-28(19)36-30(34-24)26-8-4-16-32-26)21-12-14-23-22(18-21)13-15-25-29(23)37-31(35-25)27-9-5-17-33-27/h2-3,6-7,10-15,18,26-27,32-33H,4-5,8-9,16-17H2,1H3,(H,34,36)(H,35,37)/b3-2+,6-2-,7-3+,11-10+,19-10+,20-6+,20-11+,24-7+,28-19+/t26-,27-/m0/s1
InChIKeyKSVJCYFUBQVEKS-DUXNCTCVSA-N
XLogP6.54
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The IUPAC name of 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole (CID 67477656) is 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole is Cc1ccc(-c2ccc3c(ccc4[nH]c([C@@H]5CCCN5)nc43)c2)ccccc2[nH]c([C@@H]3CCCN3)nc12.
What is the InChIKey of 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The InChIKey is KSVJCYFUBQVEKS-DUXNCTCVSA-N. The full InChI is InChI=1S/C31H32N6/c1-19-10-11-20(6-2-3-7-24-28(19)36-30(34-24)26-8-4-16-32-26)21-12-14-23-22(18-21)13-15-25-29(23)37-31(35-25)27-9-5-17-33-27/h2-3,6-7,10-15,18,26-27,32-33H,4-5,8-9,16-17H2,1H3,(H,34,36)(H,35,37)/b3-2+,6-2-,7-3+,11-10+,19-10+,20-6+,20-11+,24-7+,28-19+/t26-,27-/m0/s1.
What are the key properties of 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole has a molecular weight of 488.64 g/mol, XLogP of 6.54, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 67477656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).