(12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline

C23H26N2O — CID 155512477

IUPAC(12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
SMILESC#CCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C23H26N2O/c1-6-11-26-18-9-7-16-8-10-20-22(3,4)21-17(14-24-15(2)25-21)13-23(20,5)19(16)12-18/h1,7,9,12,14,20H,8,10-11,13H2,2-5H3/t20?,23-/m1/s1
InChIKeyBIIQTNVKHZMCNZ-GWQXNCQPSA-N
MW346.47 g/mol
LogP4.15
Rot. Bonds2

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

(12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline (PubChem CID 155512477) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline.

Molecular Properties

Compound Name(12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
PubChem CID155512477
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name(12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
SMILESC#CCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C23H26N2O/c1-6-11-26-18-9-7-16-8-10-20-22(3,4)21-17(14-24-15(2)25-21)13-23(20,5)19(16)12-18/h1,7,9,12,14,20H,8,10-11,13H2,2-5H3/t20?,23-/m1/s1
InChIKeyBIIQTNVKHZMCNZ-GWQXNCQPSA-N
XLogP4.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The IUPAC name of (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline (CID 155512477) is (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline.
What is the SMILES notation for (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The canonical SMILES for (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline is C#CCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2.
What is the InChIKey of (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The InChIKey is BIIQTNVKHZMCNZ-GWQXNCQPSA-N. The full InChI is InChI=1S/C23H26N2O/c1-6-11-26-18-9-7-16-8-10-20-22(3,4)21-17(14-24-15(2)25-21)13-23(20,5)19(16)12-18/h1,7,9,12,14,20H,8,10-11,13H2,2-5H3/t20?,23-/m1/s1.
What are the key properties of (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
(12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline has a molecular weight of 346.47 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-7,7,9,12a-tetramethyl-2-prop-2-ynoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline is sourced from PubChem (CID 155512477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).