(12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide

C30H35N3O2 — CID 155512700

IUPAC(12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCCc1ccc(NC(=O)c2cc3c(cc2OC)[C@@]2(C)Cc4cnc(C)nc4C(C)(C)C2CC3)cc1
InChIInChI=1S/C30H35N3O2/c1-7-19-8-11-22(12-9-19)33-28(34)23-14-20-10-13-26-29(3,4)27-21(17-31-18(2)32-27)16-30(26,5)24(20)15-25(23)35-6/h8-9,11-12,14-15,17,26H,7,10,13,16H2,1-6H3,(H,33,34)/t26?,30-/m1/s1
InChIKeyPWTDADABMFGQTE-NPRFROTHSA-N
MW469.63 g/mol
LogP5.96
Rot. Bonds4

About (12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide

(12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155512700) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155512700
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name(12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCCc1ccc(NC(=O)c2cc3c(cc2OC)[C@@]2(C)Cc4cnc(C)nc4C(C)(C)C2CC3)cc1
InChIInChI=1S/C30H35N3O2/c1-7-19-8-11-22(12-9-19)33-28(34)23-14-20-10-13-26-29(3,4)27-21(17-31-18(2)32-27)16-30(26,5)24(20)15-25(23)35-6/h8-9,11-12,14-15,17,26H,7,10,13,16H2,1-6H3,(H,33,34)/t26?,30-/m1/s1
InChIKeyPWTDADABMFGQTE-NPRFROTHSA-N
XLogP5.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-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)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155512700) is (12aS)-N-(4-ethylphenyl)-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-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is CCc1ccc(NC(=O)c2cc3c(cc2OC)[C@@]2(C)Cc4cnc(C)nc4C(C)(C)C2CC3)cc1.
What is the InChIKey of (12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is PWTDADABMFGQTE-NPRFROTHSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-7-19-8-11-22(12-9-19)33-28(34)23-14-20-10-13-26-29(3,4)27-21(17-31-18(2)32-27)16-30(26,5)24(20)15-25(23)35-6/h8-9,11-12,14-15,17,26H,7,10,13,16H2,1-6H3,(H,33,34)/t26?,30-/m1/s1.
What are the key properties of (12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155512700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).