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

C22H28N4O2 — CID 155555264

IUPAC(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide
SMILESCOc1cc2c(cc1C(=O)NN)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C22H28N4O2/c1-12-24-11-14-10-22(4)16-9-17(28-5)15(20(27)26-23)8-13(16)6-7-18(22)21(2,3)19(14)25-12/h8-9,11,18H,6-7,10,23H2,1-5H3,(H,26,27)/t18?,22-/m1/s1
InChIKeyMAXJLUZQCYOQNP-LMNIDFBRSA-N
MW380.49 g/mol
LogP2.75
Rot. Bonds2

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

(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide (PubChem CID 155555264) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide.

Molecular Properties

Compound Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide
PubChem CID155555264
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide
SMILESCOc1cc2c(cc1C(=O)NN)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C22H28N4O2/c1-12-24-11-14-10-22(4)16-9-17(28-5)15(20(27)26-23)8-13(16)6-7-18(22)21(2,3)19(14)25-12/h8-9,11,18H,6-7,10,23H2,1-5H3,(H,26,27)/t18?,22-/m1/s1
InChIKeyMAXJLUZQCYOQNP-LMNIDFBRSA-N
XLogP2.75
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide?
The IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide (CID 155555264) is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide.
What is the SMILES notation for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide?
The canonical SMILES for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide is COc1cc2c(cc1C(=O)NN)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-carbohydrazide?
The InChIKey is MAXJLUZQCYOQNP-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-12-24-11-14-10-22(4)16-9-17(28-5)15(20(27)26-23)8-13(16)6-7-18(22)21(2,3)19(14)25-12/h8-9,11,18H,6-7,10,23H2,1-5H3,(H,26,27)/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-carbohydrazide?
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carbohydrazide has a molecular weight of 380.49 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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-carbohydrazide is sourced from PubChem (CID 155555264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).