3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline

C25H37N5 — CID 163710732

IUPAC3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline
SMILESC1=CC2NCC(C3=CCCCC3C3=NC4C=CC(N5CCCC5)CC4N3)NC2CC1
InChIInChI=1S/C25H37N5/c1-2-8-19(18(7-1)24-16-26-20-9-3-4-10-21(20)27-24)25-28-22-12-11-17(15-23(22)29-25)30-13-5-6-14-30/h3,7,9,11-12,17,19-24,26-27H,1-2,4-6,8,10,13-16H2,(H,28,29)
InChIKeyKIZIECWPZNHYIQ-UHFFFAOYSA-N
MW407.61 g/mol
LogP2.52
Rot. Bonds3

About 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline

3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline (PubChem CID 163710732) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline.

Molecular Properties

Compound Name3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline
PubChem CID163710732
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC Name3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline
SMILESC1=CC2NCC(C3=CCCCC3C3=NC4C=CC(N5CCCC5)CC4N3)NC2CC1
InChIInChI=1S/C25H37N5/c1-2-8-19(18(7-1)24-16-26-20-9-3-4-10-21(20)27-24)25-28-22-12-11-17(15-23(22)29-25)30-13-5-6-14-30/h3,7,9,11-12,17,19-24,26-27H,1-2,4-6,8,10,13-16H2,(H,28,29)
InChIKeyKIZIECWPZNHYIQ-UHFFFAOYSA-N
XLogP2.52
TPSA51.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline?
The IUPAC name of 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline (CID 163710732) is 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline.
What is the SMILES notation for 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline?
The canonical SMILES for 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline is C1=CC2NCC(C3=CCCCC3C3=NC4C=CC(N5CCCC5)CC4N3)NC2CC1.
What is the InChIKey of 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline?
The InChIKey is KIZIECWPZNHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5/c1-2-8-19(18(7-1)24-16-26-20-9-3-4-10-21(20)27-24)25-28-22-12-11-17(15-23(22)29-25)30-13-5-6-14-30/h3,7,9,11-12,17,19-24,26-27H,1-2,4-6,8,10,13-16H2,(H,28,29).
What are the key properties of 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline?
3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline has a molecular weight of 407.61 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6-pyrrolidin-1-yl-3a,6,7,7a-tetrahydro-1H-benzimidazol-2-yl)cyclohexen-1-yl]-1,2,3,4,4a,5,6,8a-octahydroquinoxaline is sourced from PubChem (CID 163710732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).