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

C22H27N3O3 — CID 155531881

IUPAC(12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)NO)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C22H27N3O3/c1-12-23-11-14-10-22(4)16-9-17(28-5)15(20(26)25-27)8-13(16)6-7-18(22)21(2,3)19(14)24-12/h8-9,11,18,27H,6-7,10H2,1-5H3,(H,25,26)/t18?,22-/m1/s1
InChIKeyLAIWLYMFOIPKQL-LMNIDFBRSA-N
MW381.48 g/mol
LogP3.27
Rot. Bonds2

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

(12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155531881) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155531881
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)NO)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C22H27N3O3/c1-12-23-11-14-10-22(4)16-9-17(28-5)15(20(26)25-27)8-13(16)6-7-18(22)21(2,3)19(14)24-12/h8-9,11,18,27H,6-7,10H2,1-5H3,(H,25,26)/t18?,22-/m1/s1
InChIKeyLAIWLYMFOIPKQL-LMNIDFBRSA-N
XLogP3.27
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155531881) is (12aS)-N-hydroxy-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-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is COc1cc2c(cc1C(=O)NO)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C.
What is the InChIKey of (12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is LAIWLYMFOIPKQL-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-12-23-11-14-10-22(4)16-9-17(28-5)15(20(26)25-27)8-13(16)6-7-18(22)21(2,3)19(14)24-12/h8-9,11,18,27H,6-7,10H2,1-5H3,(H,25,26)/t18?,22-/m1/s1.
What are the key properties of (12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155531881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).