(5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole

C30H26N4O — CID 134486113

IUPAC(5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C30H26N4O/c1-20-25-12-13-26-28(30(25,23-8-4-2-5-9-23)18-22-19-32-35-27(20)22)33-29(21-14-16-31-17-15-21)34(26)24-10-6-3-7-11-24/h2-11,14-17,19-20,25H,12-13,18H2,1H3/t20-,25-,30+/m0/s1
InChIKeyKDTMLNNWMGZBES-GLKRMMSRSA-N
MW458.57 g/mol
LogP6.13
Rot. Bonds3

About (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole

(5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole (PubChem CID 134486113) has the molecular formula C30H26N4O and a molecular weight of 458.57 g/mol. Its IUPAC name is (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
PubChem CID134486113
Molecular FormulaC30H26N4O
Molecular Weight458.57 g/mol
Exact Mass458.21
IUPAC Name(5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C30H26N4O/c1-20-25-12-13-26-28(30(25,23-8-4-2-5-9-23)18-22-19-32-35-27(20)22)33-29(21-14-16-31-17-15-21)34(26)24-10-6-3-7-11-24/h2-11,14-17,19-20,25H,12-13,18H2,1H3/t20-,25-,30+/m0/s1
InChIKeyKDTMLNNWMGZBES-GLKRMMSRSA-N
XLogP6.13
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The IUPAC name of (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole (CID 134486113) is (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole.
What is the SMILES notation for (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The canonical SMILES for (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole is C[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The InChIKey is KDTMLNNWMGZBES-GLKRMMSRSA-N. The full InChI is InChI=1S/C30H26N4O/c1-20-25-12-13-26-28(30(25,23-8-4-2-5-9-23)18-22-19-32-35-27(20)22)33-29(21-14-16-31-17-15-21)34(26)24-10-6-3-7-11-24/h2-11,14-17,19-20,25H,12-13,18H2,1H3/t20-,25-,30+/m0/s1.
What are the key properties of (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
(5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole has a molecular weight of 458.57 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole is sourced from PubChem (CID 134486113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).