[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone

C30H33N3O2 — CID 155565802

IUPAC[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCOc1cc2c(cc1C(=O)N1CCc3ccccc31)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C30H33N3O2/c1-18-31-17-21-16-30(4)23-15-25(35-5)22(28(34)33-13-12-19-8-6-7-9-24(19)33)14-20(23)10-11-26(30)29(2,3)27(21)32-18/h6-9,14-15,17,26H,10-13,16H2,1-5H3/t26?,30-/m1/s1
InChIKeyVPVMVWHMCFTJJX-NPRFROTHSA-N
MW467.61 g/mol
LogP5.35
Rot. Bonds2

About [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone

[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 155565802) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID155565802
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCOc1cc2c(cc1C(=O)N1CCc3ccccc31)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C30H33N3O2/c1-18-31-17-21-16-30(4)23-15-25(35-5)22(28(34)33-13-12-19-8-6-7-9-24(19)33)14-20(23)10-11-26(30)29(2,3)27(21)32-18/h6-9,14-15,17,26H,10-13,16H2,1-5H3/t26?,30-/m1/s1
InChIKeyVPVMVWHMCFTJJX-NPRFROTHSA-N
XLogP5.35
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone (CID 155565802) is [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone is COc1cc2c(cc1C(=O)N1CCc3ccccc31)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C.
What is the InChIKey of [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is VPVMVWHMCFTJJX-NPRFROTHSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-18-31-17-21-16-30(4)23-15-25(35-5)22(28(34)33-13-12-19-8-6-7-9-24(19)33)14-20(23)10-11-26(30)29(2,3)27(21)32-18/h6-9,14-15,17,26H,10-13,16H2,1-5H3/t26?,30-/m1/s1.
What are the key properties of [(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
[(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 467.61 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 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-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-3-yl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 155565802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).