3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane

C23H36N4O3 — CID 164853501

IUPAC3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc(N2CCC3(CCN(CC4CCNCC4)CC3)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H36N4O3/c1-18-15-21(27(28)29)22(30-2)16-20(18)26-13-7-23(8-14-26)5-11-25(12-6-23)17-19-3-9-24-10-4-19/h15-16,19,24H,3-14,17H2,1-2H3
InChIKeyBYZYXYZERFGKEE-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.59
Rot. Bonds5

About 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane

3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 164853501) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
PubChem CID164853501
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc(N2CCC3(CCN(CC4CCNCC4)CC3)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H36N4O3/c1-18-15-21(27(28)29)22(30-2)16-20(18)26-13-7-23(8-14-26)5-11-25(12-6-23)17-19-3-9-24-10-4-19/h15-16,19,24H,3-14,17H2,1-2H3
InChIKeyBYZYXYZERFGKEE-UHFFFAOYSA-N
XLogP3.59
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride
CID 175549379
3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
CID 118639741
1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
CID 166095360
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
7-(2-fluoro-5-methoxy-4-nitrophenyl)-N,N-dimethyl-7-azaspiro[3.5]nonan-2-amine
CID 177085209
methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate
CID 166095370
1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
CID 167652742
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane (CID 164853501) is 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane is COc1cc(N2CCC3(CCN(CC4CCNCC4)CC3)CC2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is BYZYXYZERFGKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-18-15-21(27(28)29)22(30-2)16-20(18)26-13-7-23(8-14-26)5-11-25(12-6-23)17-19-3-9-24-10-4-19/h15-16,19,24H,3-14,17H2,1-2H3.
What are the key properties of 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane?
3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 416.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 164853501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).