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

C22H26N2O3 — CID 155523995

IUPAC(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C22H26N2O3/c1-12-23-11-14-10-22(4)16-9-17(27-5)15(20(25)26)8-13(16)6-7-18(22)21(2,3)19(14)24-12/h8-9,11,18H,6-7,10H2,1-5H3,(H,25,26)/t18?,22-/m1/s1
InChIKeyNLSSLFXJLKLWNJ-LMNIDFBRSA-N
MW366.46 g/mol
LogP3.85
Rot. Bonds2

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

(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid (PubChem CID 155523995) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid
PubChem CID155523995
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C22H26N2O3/c1-12-23-11-14-10-22(4)16-9-17(27-5)15(20(25)26)8-13(16)6-7-18(22)21(2,3)19(14)24-12/h8-9,11,18H,6-7,10H2,1-5H3,(H,25,26)/t18?,22-/m1/s1
InChIKeyNLSSLFXJLKLWNJ-LMNIDFBRSA-N
XLogP3.85
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid?
The IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid (CID 155523995) is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid.
What is the SMILES notation for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid?
The canonical SMILES for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid is COc1cc2c(cc1C(=O)O)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C.
What is the InChIKey of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid?
The InChIKey is NLSSLFXJLKLWNJ-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-12-23-11-14-10-22(4)16-9-17(27-5)15(20(25)26)8-13(16)6-7-18(22)21(2,3)19(14)24-12/h8-9,11,18H,6-7,10H2,1-5H3,(H,25,26)/t18?,22-/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-3-carboxylic acid?
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 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-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid is sourced from PubChem (CID 155523995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).