N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C31H40N6O4 — CID 166143354

IUPACN-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C(C)=O)C(=O)c1ccc(N2CCC(N3CC4(CN(c5ccc(N)cc5)C4)C3)CC2)cc1
InChIInChI=1S/C31H40N6O4/c1-22(39)37(28(4-3-17-38)29(40)33-2)30(41)23-5-9-25(10-6-23)34-15-13-27(14-16-34)36-20-31(21-36)18-35(19-31)26-11-7-24(32)8-12-26/h5-12,17,27-28H,3-4,13-16,18-21,32H2,1-2H3,(H,33,40)
InChIKeyLEKSMHKXEJGACN-UHFFFAOYSA-N
MW560.70 g/mol
LogP2.14
Rot. Bonds9

About N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 166143354) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID166143354
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC NameN-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C(C)=O)C(=O)c1ccc(N2CCC(N3CC4(CN(c5ccc(N)cc5)C4)C3)CC2)cc1
InChIInChI=1S/C31H40N6O4/c1-22(39)37(28(4-3-17-38)29(40)33-2)30(41)23-5-9-25(10-6-23)34-15-13-27(14-16-34)36-20-31(21-36)18-35(19-31)26-11-7-24(32)8-12-26/h5-12,17,27-28H,3-4,13-16,18-21,32H2,1-2H3,(H,33,40)
InChIKeyLEKSMHKXEJGACN-UHFFFAOYSA-N
XLogP2.14
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-[4-[1-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]benzamide
CID 167480630
4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal
CID 177362370
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 143437550
N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
(3R)-1-[1-(4-aminophenyl)piperidin-4-yl]piperidin-3-ol
CID 129385370
2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 155219441
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-(4-oxopiperidin-1-yl)benzamide
CID 167151611
1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone
CID 142931755
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338

Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 166143354) is N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C(C)=O)C(=O)c1ccc(N2CCC(N3CC4(CN(c5ccc(N)cc5)C4)C3)CC2)cc1.
What is the InChIKey of N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is LEKSMHKXEJGACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-22(39)37(28(4-3-17-38)29(40)33-2)30(41)23-5-9-25(10-6-23)34-15-13-27(14-16-34)36-20-31(21-36)18-35(19-31)26-11-7-24(32)8-12-26/h5-12,17,27-28H,3-4,13-16,18-21,32H2,1-2H3,(H,33,40).
What are the key properties of N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 560.70 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 166143354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).