1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone

C40H51N7O6 — CID 159034875

IUPAC1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone
SMILESO=C(CN1CCCCCN(CC(=O)N2CCC(Cc3ccc([N+](=O)[O-])cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C40H51N7O6/c48-39(44-21-15-33(16-22-44)25-31-7-11-37(12-8-31)46(50)51)29-42-19-2-1-3-20-43(28-36-6-4-5-35(27-42)41-36)30-40(49)45-23-17-34(18-24-45)26-32-9-13-38(14-10-32)47(52)53/h4-14,33-34H,1-3,15-30H2
InChIKeyGWGGYSFAZXBCKT-UHFFFAOYSA-N
MW725.89 g/mol
LogP5.65
Rot. Bonds10

About 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone

1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone (PubChem CID 159034875) has the molecular formula C40H51N7O6 and a molecular weight of 725.89 g/mol. Its IUPAC name is 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone
PubChem CID159034875
Molecular FormulaC40H51N7O6
Molecular Weight725.89 g/mol
Exact Mass725.39
IUPAC Name1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone
SMILESO=C(CN1CCCCCN(CC(=O)N2CCC(Cc3ccc([N+](=O)[O-])cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C40H51N7O6/c48-39(44-21-15-33(16-22-44)25-31-7-11-37(12-8-31)46(50)51)29-42-19-2-1-3-20-43(28-36-6-4-5-35(27-42)41-36)30-40(49)45-23-17-34(18-24-45)26-32-9-13-38(14-10-32)47(52)53/h4-14,33-34H,1-3,15-30H2
InChIKeyGWGGYSFAZXBCKT-UHFFFAOYSA-N
XLogP5.65
TPSA146.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone with MolForge

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Related Compounds

2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 161312237
1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone
CID 160855897
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7467861
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
CID 101346832
2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 159889693
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7344136
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
1-(azepan-1-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone?
The IUPAC name of 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone (CID 159034875) is 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone?
The canonical SMILES for 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone is O=C(CN1CCCCCN(CC(=O)N2CCC(Cc3ccc([N+](=O)[O-])cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone?
The InChIKey is GWGGYSFAZXBCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O6/c48-39(44-21-15-33(16-22-44)25-31-7-11-37(12-8-31)46(50)51)29-42-19-2-1-3-20-43(28-36-6-4-5-35(27-42)41-36)30-40(49)45-23-17-34(18-24-45)26-32-9-13-38(14-10-32)47(52)53/h4-14,33-34H,1-3,15-30H2.
What are the key properties of 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone?
1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone has a molecular weight of 725.89 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone is sourced from PubChem (CID 159034875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).