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

C26H25N5O — CID 118291236

IUPAC(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine
SMILESCc1nc(Nc2cccnc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C26H25N5O/c1-16-22-11-10-21-24(29-17(2)30-25(21)31-20-9-6-12-27-15-20)26(22,19-7-4-3-5-8-19)13-18-14-28-32-23(16)18/h3-9,12,14-16,22H,10-11,13H2,1-2H3,(H,29,30,31)/t16-,22-,26+/m0/s1
InChIKeyJEEZHVXAARMXGA-AWCXEYNZSA-N
MW423.52 g/mol
LogP5.12
Rot. Bonds3

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

(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine (PubChem CID 118291236) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine.

Molecular Properties

Compound Name(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine
PubChem CID118291236
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine
SMILESCc1nc(Nc2cccnc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C26H25N5O/c1-16-22-11-10-21-24(29-17(2)30-25(21)31-20-9-6-12-27-15-20)26(22,19-7-4-3-5-8-19)13-18-14-28-32-23(16)18/h3-9,12,14-16,22H,10-11,13H2,1-2H3,(H,29,30,31)/t16-,22-,26+/m0/s1
InChIKeyJEEZHVXAARMXGA-AWCXEYNZSA-N
XLogP5.12
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6aR,7R,10aS)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378334
(6aS,7S,11aS)-7-methyl-N,11a-diphenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 118291856
5-[(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]-1H-pyrimidine-2,4-dione
CID 118290966
(6aS,7S,11aS)-4-(3H-benzimidazol-5-yl)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291034
(6aS,7S,11aS)-11a-(3-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291157
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-2-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291204
(6aS,7S,11aS)-11a-(3-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291228
(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291551
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-5,6,6a,7,11,11a-hexahydro[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291710
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291845
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291884
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131081

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine?
The IUPAC name of (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine (CID 118291236) is (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine.
What is the SMILES notation for (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine?
The canonical SMILES for (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine is Cc1nc(Nc2cccnc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine?
The InChIKey is JEEZHVXAARMXGA-AWCXEYNZSA-N. The full InChI is InChI=1S/C26H25N5O/c1-16-22-11-10-21-24(29-17(2)30-25(21)31-20-9-6-12-27-15-20)26(22,19-7-4-3-5-8-19)13-18-14-28-32-23(16)18/h3-9,12,14-16,22H,10-11,13H2,1-2H3,(H,29,30,31)/t16-,22-,26+/m0/s1.
What are the key properties of (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine?
(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine has a molecular weight of 423.52 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-N-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-amine is sourced from PubChem (CID 118291236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).