2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one

C20H28N2O2 — CID 100904909

IUPAC2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H28N2O2/c1-12-10-11-22(16-8-4-3-6-14(12)16)20(24)19-13(2)18-15(21-19)7-5-9-17(18)23/h12,14,16,21H,3-11H2,1-2H3/t12-,14-,16+/m0/s1
InChIKeyYKSJJFXKNSUSRR-DUVNUKRYSA-N
MW328.46 g/mol
LogP3.88
Rot. Bonds1

About 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one

2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 100904909) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
PubChem CID100904909
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H28N2O2/c1-12-10-11-22(16-8-4-3-6-14(12)16)20(24)19-13(2)18-15(21-19)7-5-9-17(18)23/h12,14,16,21H,3-11H2,1-2H3/t12-,14-,16+/m0/s1
InChIKeyYKSJJFXKNSUSRR-DUVNUKRYSA-N
XLogP3.88
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (CID 100904909) is 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is Cc1c(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is YKSJJFXKNSUSRR-DUVNUKRYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-12-10-11-22(16-8-4-3-6-14(12)16)20(24)19-13(2)18-15(21-19)7-5-9-17(18)23/h12,14,16,21H,3-11H2,1-2H3/t12-,14-,16+/m0/s1.
What are the key properties of 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 328.46 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 100904909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).