(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline

C21H26N2O — CID 155529437

IUPAC(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
SMILESCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C21H26N2O/c1-13-22-12-15-11-21(4)17-10-16(24-5)8-6-14(17)7-9-18(21)20(2,3)19(15)23-13/h6,8,10,12,18H,7,9,11H2,1-5H3/t18?,21-/m1/s1
InChIKeyHUPFIZZYUGGUIE-BDPMCISCSA-N
MW322.45 g/mol
LogP4.15
Rot. Bonds1

About (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline

(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline (PubChem CID 155529437) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline.

Molecular Properties

Compound Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
PubChem CID155529437
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
SMILESCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C21H26N2O/c1-13-22-12-15-11-21(4)17-10-16(24-5)8-6-14(17)7-9-18(21)20(2,3)19(15)23-13/h6,8,10,12,18H,7,9,11H2,1-5H3/t18?,21-/m1/s1
InChIKeyHUPFIZZYUGGUIE-BDPMCISCSA-N
XLogP4.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline (CID 155529437) is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline.
What is the SMILES notation for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The canonical SMILES for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline is COc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2.
What is the InChIKey of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The InChIKey is HUPFIZZYUGGUIE-BDPMCISCSA-N. The full InChI is InChI=1S/C21H26N2O/c1-13-22-12-15-11-21(4)17-10-16(24-5)8-6-14(17)7-9-18(21)20(2,3)19(15)23-13/h6,8,10,12,18H,7,9,11H2,1-5H3/t18?,21-/m1/s1.
What are the key properties of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline has a molecular weight of 322.45 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline is sourced from PubChem (CID 155529437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).