(3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one

C42H44N4O2 — CID 139092389

IUPAC(3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2CC=CC[C@H]2N1Cc1ccccc1.O=C1N(Cc2ccccc2)[C@H]2CC=CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/2C21H22N2O/c2*24-21-22(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)23(21)16-18-11-5-2-6-12-18/h2*1-12,19-20H,13-16H2/t2*19-,20-/m10/s1
InChIKeyRWJQJYIXEQWHGW-WKZUIDESSA-N
MW636.84 g/mol
LogP8.42
Rot. Bonds8

About (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one

(3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one (PubChem CID 139092389) has the molecular formula C42H44N4O2 and a molecular weight of 636.84 g/mol. Its IUPAC name is (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one
PubChem CID139092389
Molecular FormulaC42H44N4O2
Molecular Weight636.84 g/mol
Exact Mass636.35
IUPAC Name(3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2CC=CC[C@H]2N1Cc1ccccc1.O=C1N(Cc2ccccc2)[C@H]2CC=CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/2C21H22N2O/c2*24-21-22(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)23(21)16-18-11-5-2-6-12-18/h2*1-12,19-20H,13-16H2/t2*19-,20-/m10/s1
InChIKeyRWJQJYIXEQWHGW-WKZUIDESSA-N
XLogP8.42
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one?
The IUPAC name of (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one (CID 139092389) is (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one.
What is the SMILES notation for (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one?
The canonical SMILES for (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one is O=C1N(Cc2ccccc2)[C@@H]2CC=CC[C@H]2N1Cc1ccccc1.O=C1N(Cc2ccccc2)[C@H]2CC=CC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one?
The InChIKey is RWJQJYIXEQWHGW-WKZUIDESSA-N. The full InChI is InChI=1S/2C21H22N2O/c2*24-21-22(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)23(21)16-18-11-5-2-6-12-18/h2*1-12,19-20H,13-16H2/t2*19-,20-/m10/s1.
What are the key properties of (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one?
(3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one has a molecular weight of 636.84 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one is sourced from PubChem (CID 139092389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).