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

C25H29N3O2 — CID 155546339

IUPAC(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESC#CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C25H29N3O2/c1-7-10-26-23(29)18-11-16-8-9-21-24(3,4)22-17(14-27-15(2)28-22)13-25(21,5)19(16)12-20(18)30-6/h1,11-12,14,21H,8-10,13H2,2-6H3,(H,26,29)/t21?,25-/m1/s1
InChIKeyGJCMGZSMBKREQH-UIDYPRJRSA-N
MW403.53 g/mol
LogP3.51
Rot. Bonds3

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

(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155546339) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155546339
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESC#CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C25H29N3O2/c1-7-10-26-23(29)18-11-16-8-9-21-24(3,4)22-17(14-27-15(2)28-22)13-25(21,5)19(16)12-20(18)30-6/h1,11-12,14,21H,8-10,13H2,2-6H3,(H,26,29)/t21?,25-/m1/s1
InChIKeyGJCMGZSMBKREQH-UIDYPRJRSA-N
XLogP3.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155546339) is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.
What is the SMILES notation for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is C#CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2.
What is the InChIKey of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is GJCMGZSMBKREQH-UIDYPRJRSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-7-10-26-23(29)18-11-16-8-9-21-24(3,4)22-17(14-27-15(2)28-22)13-25(21,5)19(16)12-20(18)30-6/h1,11-12,14,21H,8-10,13H2,2-6H3,(H,26,29)/t21?,25-/m1/s1.
What are the key properties of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.51, 3 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-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155546339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).