(12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide

C24H31N3O2 — CID 155529521

IUPAC(12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C24H31N3O2/c1-7-25-22(28)17-10-15-8-9-20-23(3,4)21-16(13-26-14(2)27-21)12-24(20,5)18(15)11-19(17)29-6/h10-11,13,20H,7-9,12H2,1-6H3,(H,25,28)/t20?,24-/m1/s1
InChIKeyQGHRNZNAKKQEHP-PIFIWZBESA-N
MW393.53 g/mol
LogP3.90
Rot. Bonds3

About (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide

(12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155529521) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155529521
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C24H31N3O2/c1-7-25-22(28)17-10-15-8-9-20-23(3,4)21-16(13-26-14(2)27-21)12-24(20,5)18(15)11-19(17)29-6/h10-11,13,20H,7-9,12H2,1-6H3,(H,25,28)/t20?,24-/m1/s1
InChIKeyQGHRNZNAKKQEHP-PIFIWZBESA-N
XLogP3.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155529521) is (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.
What is the SMILES notation for (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2.
What is the InChIKey of (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is QGHRNZNAKKQEHP-PIFIWZBESA-N. The full InChI is InChI=1S/C24H31N3O2/c1-7-25-22(28)17-10-15-8-9-20-23(3,4)21-16(13-26-14(2)27-21)12-24(20,5)18(15)11-19(17)29-6/h10-11,13,20H,7-9,12H2,1-6H3,(H,25,28)/t20?,24-/m1/s1.
What are the key properties of (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155529521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).