(6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C31H29N5O — CID 118291745

IUPAC(6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2ccc(-c3cncn3C)cc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C31H29N5O/c1-19-26-14-13-25-28(22-11-9-21(10-12-22)27-17-32-18-36(27)3)34-20(2)35-30(25)31(26,24-7-5-4-6-8-24)15-23-16-33-37-29(19)23/h4-12,16-19,26H,13-15H2,1-3H3/t19-,26-,31+/m0/s1
InChIKeyYTMONQWBBMOCCV-VVIOKTKKSA-N
MW487.61 g/mol
LogP6.05
Rot. Bonds3

About (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118291745) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118291745
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name(6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2ccc(-c3cncn3C)cc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C31H29N5O/c1-19-26-14-13-25-28(22-11-9-21(10-12-22)27-17-32-18-36(27)3)34-20(2)35-30(25)31(26,24-7-5-4-6-8-24)15-23-16-33-37-29(19)23/h4-12,16-19,26H,13-15H2,1-3H3/t19-,26-,31+/m0/s1
InChIKeyYTMONQWBBMOCCV-VVIOKTKKSA-N
XLogP6.05
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118291745) is (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is Cc1nc(-c2ccc(-c3cncn3C)cc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is YTMONQWBBMOCCV-VVIOKTKKSA-N. The full InChI is InChI=1S/C31H29N5O/c1-19-26-14-13-25-28(22-11-9-21(10-12-22)27-17-32-18-36(27)3)34-20(2)35-30(25)31(26,24-7-5-4-6-8-24)15-23-16-33-37-29(19)23/h4-12,16-19,26H,13-15H2,1-3H3/t19-,26-,31+/m0/s1.
What are the key properties of (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 487.61 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).