4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide

C40H56N6O7 — CID 142765397

IUPAC4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide
SMILESCN(CCCC(=O)Nc1ccc(C=O)cc1)C(=O)CCN1CCC(OC2CCN(CCC(=O)N(C)CCCC(=O)Nc3ccc(C=O)cc3)CC2)CC1
InChIInChI=1S/C40H56N6O7/c1-43(21-3-5-37(49)41-33-11-7-31(29-47)8-12-33)39(51)19-27-45-23-15-35(16-24-45)53-36-17-25-46(26-18-36)28-20-40(52)44(2)22-4-6-38(50)42-34-13-9-32(30-48)10-14-34/h7-14,29-30,35-36H,3-6,15-28H2,1-2H3,(H,41,49)(H,42,50)
InChIKeyPQFYVDDJMHKNLQ-UHFFFAOYSA-N
MW732.92 g/mol
LogP4.09
Rot. Bonds20

About 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide

4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide (PubChem CID 142765397) has the molecular formula C40H56N6O7 and a molecular weight of 732.92 g/mol. Its IUPAC name is 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide.

Molecular Properties

Compound Name4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide
PubChem CID142765397
Molecular FormulaC40H56N6O7
Molecular Weight732.92 g/mol
Exact Mass732.42
IUPAC Name4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide
SMILESCN(CCCC(=O)Nc1ccc(C=O)cc1)C(=O)CCN1CCC(OC2CCN(CCC(=O)N(C)CCCC(=O)Nc3ccc(C=O)cc3)CC2)CC1
InChIInChI=1S/C40H56N6O7/c1-43(21-3-5-37(49)41-33-11-7-31(29-47)8-12-33)39(51)19-27-45-23-15-35(16-24-45)53-36-17-25-46(26-18-36)28-20-40(52)44(2)22-4-6-38(50)42-34-13-9-32(30-48)10-14-34/h7-14,29-30,35-36H,3-6,15-28H2,1-2H3,(H,41,49)(H,42,50)
InChIKeyPQFYVDDJMHKNLQ-UHFFFAOYSA-N
XLogP4.09
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.92
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide with MolForge

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Related Compounds

[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate
CID 174814611
bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 145343448
N-(4-formylphenyl)-3-piperidin-1-ylpropanamide
CID 123230186
5-[3-[4-[1-[3-[[5-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]pentanamide
CID 142765340
[1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 130196551
N-(4-aminophenyl)-4-(4-methoxypiperidin-1-yl)butanamide
CID 43372575
4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde
CID 142756729
N-(4-cyanophenyl)-3-(4-methoxypiperidin-1-yl)propanamide
CID 43243966
[1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66770430
[1-[3-[[5-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145184946
N-(4-formylphenyl)butanamide
CID 14471017
5-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopentanoic acid
CID 131939316

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide?
The IUPAC name of 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide (CID 142765397) is 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide.
What is the SMILES notation for 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide?
The canonical SMILES for 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide is CN(CCCC(=O)Nc1ccc(C=O)cc1)C(=O)CCN1CCC(OC2CCN(CCC(=O)N(C)CCCC(=O)Nc3ccc(C=O)cc3)CC2)CC1.
What is the InChIKey of 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide?
The InChIKey is PQFYVDDJMHKNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O7/c1-43(21-3-5-37(49)41-33-11-7-31(29-47)8-12-33)39(51)19-27-45-23-15-35(16-24-45)53-36-17-25-46(26-18-36)28-20-40(52)44(2)22-4-6-38(50)42-34-13-9-32(30-48)10-14-34/h7-14,29-30,35-36H,3-6,15-28H2,1-2H3,(H,41,49)(H,42,50).
What are the key properties of 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide?
4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide has a molecular weight of 732.92 g/mol, XLogP of 4.09, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide is sourced from PubChem (CID 142765397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).