(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one

C21H24N2O2 — CID 155523040

IUPAC(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one
SMILESCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2=O
InChIInChI=1S/C21H24N2O2/c1-12-22-11-13-10-21(4)16-8-14(25-5)6-7-15(16)17(24)9-18(21)20(2,3)19(13)23-12/h6-8,11,18H,9-10H2,1-5H3/t18?,21-/m1/s1
InChIKeyCXJAPYLDMYBMEQ-BDPMCISCSA-N
MW336.44 g/mol
LogP3.79
Rot. Bonds1

About (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one

(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one (PubChem CID 155523040) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one.

Molecular Properties

Compound Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one
PubChem CID155523040
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one
SMILESCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2=O
InChIInChI=1S/C21H24N2O2/c1-12-22-11-13-10-21(4)16-8-14(25-5)6-7-15(16)17(24)9-18(21)20(2,3)19(13)23-12/h6-8,11,18H,9-10H2,1-5H3/t18?,21-/m1/s1
InChIKeyCXJAPYLDMYBMEQ-BDPMCISCSA-N
XLogP3.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one?
The IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one (CID 155523040) is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one.
What is the SMILES notation for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one?
The canonical SMILES for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one is COc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2=O.
What is the InChIKey of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one?
The InChIKey is CXJAPYLDMYBMEQ-BDPMCISCSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-12-22-11-13-10-21(4)16-8-14(25-5)6-7-15(16)17(24)9-18(21)20(2,3)19(13)23-12/h6-8,11,18H,9-10H2,1-5H3/t18?,21-/m1/s1.
What are the key properties of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one?
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one has a molecular weight of 336.44 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one is sourced from PubChem (CID 155523040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).