(7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole

C28H46N2 — CID 118640103

IUPAC(7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESCCCC1CCC2C(CC[C@]3(C)C(N4C=NC5CCCC[C@@H]54)=CCC23)[C@@]1(C)CCC
InChIInChI=1S/C28H46N2/c1-5-9-20-12-13-21-22-14-15-26(30-19-29-24-10-7-8-11-25(24)30)28(22,4)18-16-23(21)27(20,3)17-6-2/h15,19-25H,5-14,16-18H2,1-4H3/t20?,21?,22?,23?,24?,25-,27-,28-/m0/s1
InChIKeyFJXSDDJAVCQFSU-UGAOCJSNSA-N
MW410.69 g/mol
LogP7.59
Rot. Bonds5

About (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole

(7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole (PubChem CID 118640103) has the molecular formula C28H46N2 and a molecular weight of 410.69 g/mol. Its IUPAC name is (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole.

Molecular Properties

Compound Name(7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole
PubChem CID118640103
Molecular FormulaC28H46N2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name(7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESCCCC1CCC2C(CC[C@]3(C)C(N4C=NC5CCCC[C@@H]54)=CCC23)[C@@]1(C)CCC
InChIInChI=1S/C28H46N2/c1-5-9-20-12-13-21-22-14-15-26(30-19-29-24-10-7-8-11-25(24)30)28(22,4)18-16-23(21)27(20,3)17-6-2/h15,19-25H,5-14,16-18H2,1-4H3/t20?,21?,22?,23?,24?,25-,27-,28-/m0/s1
InChIKeyFJXSDDJAVCQFSU-UGAOCJSNSA-N
XLogP7.59
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The IUPAC name of (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole (CID 118640103) is (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole.
What is the SMILES notation for (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The canonical SMILES for (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole is CCCC1CCC2C(CC[C@]3(C)C(N4C=NC5CCCC[C@@H]54)=CCC23)[C@@]1(C)CCC.
What is the InChIKey of (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The InChIKey is FJXSDDJAVCQFSU-UGAOCJSNSA-N. The full InChI is InChI=1S/C28H46N2/c1-5-9-20-12-13-21-22-14-15-26(30-19-29-24-10-7-8-11-25(24)30)28(22,4)18-16-23(21)27(20,3)17-6-2/h15,19-25H,5-14,16-18H2,1-4H3/t20?,21?,22?,23?,24?,25-,27-,28-/m0/s1.
What are the key properties of (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole?
(7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole has a molecular weight of 410.69 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole is sourced from PubChem (CID 118640103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).