2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one

C25H29N3O6 — CID 3799038

IUPAC2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=C(C(=O)N2CCCCC2)C(c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H29N3O6/c1-14-21(24(30)27-7-5-4-6-8-27)22(23-16(26-14)11-25(2,3)12-18(23)29)15-9-19-20(34-13-33-19)10-17(15)28(31)32/h9-10,22,26H,4-8,11-13H2,1-3H3
InChIKeyIGVZPYVJDJJNDI-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.94
Rot. Bonds3

About 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one

2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 3799038) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID3799038
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=C(C(=O)N2CCCCC2)C(c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H29N3O6/c1-14-21(24(30)27-7-5-4-6-8-27)22(23-16(26-14)11-25(2,3)12-18(23)29)15-9-19-20(34-13-33-19)10-17(15)28(31)32/h9-10,22,26H,4-8,11-13H2,1-3H3
InChIKeyIGVZPYVJDJJNDI-UHFFFAOYSA-N
XLogP3.94
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099624
cyclopentyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103332
propan-2-yl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097464
propan-2-yl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2863246
pentyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3987850
oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3128808
ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099390
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1309120
4-(4-fluorophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 3464795
(4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1316781
2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3131437
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981209

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 3799038) is 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is CC1=C(C(=O)N2CCCCC2)C(c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is IGVZPYVJDJJNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-14-21(24(30)27-7-5-4-6-8-27)22(23-16(26-14)11-25(2,3)12-18(23)29)15-9-19-20(34-13-33-19)10-17(15)28(31)32/h9-10,22,26H,4-8,11-13H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 467.52 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 3799038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).