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

C29H33N3O3 — CID 155516785

IUPAC(12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3c(cc2OC)[C@@]2(C)Cc4cnc(C)nc4C(C)(C)C2CC3)c1
InChIInChI=1S/C29H33N3O3/c1-17-30-16-19-15-29(4)23-14-24(35-6)22(27(33)32-20-8-7-9-21(13-20)34-5)12-18(23)10-11-25(29)28(2,3)26(19)31-17/h7-9,12-14,16,25H,10-11,15H2,1-6H3,(H,32,33)/t25?,29-/m1/s1
InChIKeyRNKNLJJLVPBMOM-SNSSHHSLSA-N
MW471.60 g/mol
LogP5.41
Rot. Bonds4

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

(12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155516785) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155516785
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3c(cc2OC)[C@@]2(C)Cc4cnc(C)nc4C(C)(C)C2CC3)c1
InChIInChI=1S/C29H33N3O3/c1-17-30-16-19-15-29(4)23-14-24(35-6)22(27(33)32-20-8-7-9-21(13-20)34-5)12-18(23)10-11-25(29)28(2,3)26(19)31-17/h7-9,12-14,16,25H,10-11,15H2,1-6H3,(H,32,33)/t25?,29-/m1/s1
InChIKeyRNKNLJJLVPBMOM-SNSSHHSLSA-N
XLogP5.41
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12aS)-2-methoxy-N-(3-methoxyphenyl)-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)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155516785) is (12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.
What is the SMILES notation for (12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is COc1cccc(NC(=O)c2cc3c(cc2OC)[C@@]2(C)Cc4cnc(C)nc4C(C)(C)C2CC3)c1.
What is the InChIKey of (12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is RNKNLJJLVPBMOM-SNSSHHSLSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-17-30-16-19-15-29(4)23-14-24(35-6)22(27(33)32-20-8-7-9-21(13-20)34-5)12-18(23)10-11-25(29)28(2,3)26(19)31-17/h7-9,12-14,16,25H,10-11,15H2,1-6H3,(H,32,33)/t25?,29-/m1/s1.
What are the key properties of (12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155516785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).