(NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine

C21H25N3O2 — CID 155514397

IUPAC(NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine
SMILESCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1C/C2=N/O
InChIInChI=1S/C21H25N3O2/c1-12-22-11-13-10-21(4)16-8-14(26-5)6-7-15(16)17(24-25)9-18(21)20(2,3)19(13)23-12/h6-8,11,18,25H,9-10H2,1-5H3/b24-17-/t18?,21-/m1/s1
InChIKeyMZXWRHMWEWSWKY-KNHIJQPASA-N
MW351.45 g/mol
LogP3.78
Rot. Bonds1

About (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine

(NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine (PubChem CID 155514397) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine
PubChem CID155514397
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine
SMILESCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1C/C2=N/O
InChIInChI=1S/C21H25N3O2/c1-12-22-11-13-10-21(4)16-8-14(26-5)6-7-15(16)17(24-25)9-18(21)20(2,3)19(13)23-12/h6-8,11,18,25H,9-10H2,1-5H3/b24-17-/t18?,21-/m1/s1
InChIKeyMZXWRHMWEWSWKY-KNHIJQPASA-N
XLogP3.78
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine (CID 155514397) is (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine is COc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1C/C2=N/O.
What is the InChIKey of (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine?
The InChIKey is MZXWRHMWEWSWKY-KNHIJQPASA-N. The full InChI is InChI=1S/C21H25N3O2/c1-12-22-11-13-10-21(4)16-8-14(26-5)6-7-15(16)17(24-25)9-18(21)20(2,3)19(13)23-12/h6-8,11,18,25H,9-10H2,1-5H3/b24-17-/t18?,21-/m1/s1.
What are the key properties of (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine?
(NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine has a molecular weight of 351.45 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-ylidene]hydroxylamine is sourced from PubChem (CID 155514397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).