N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide

C27H37N3O6 — CID 156646078

IUPACN-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide
SMILESCOc1cc(Nc2ncccc2CCCCCCC(=O)NC(C=O)CCC(C)=O)cc(OC)c1OC
InChIInChI=1S/C27H37N3O6/c1-19(32)13-14-21(18-31)29-25(33)12-8-6-5-7-10-20-11-9-15-28-27(20)30-22-16-23(34-2)26(36-4)24(17-22)35-3/h9,11,15-18,21H,5-8,10,12-14H2,1-4H3,(H,28,30)(H,29,33)
InChIKeyGTYXRXDAGAZIFH-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.40
Rot. Bonds17

About N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide

N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide (PubChem CID 156646078) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide.

Molecular Properties

Compound NameN-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide
PubChem CID156646078
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC NameN-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide
SMILESCOc1cc(Nc2ncccc2CCCCCCC(=O)NC(C=O)CCC(C)=O)cc(OC)c1OC
InChIInChI=1S/C27H37N3O6/c1-19(32)13-14-21(18-31)29-25(33)12-8-6-5-7-10-20-11-9-15-28-27(20)30-22-16-23(34-2)26(36-4)24(17-22)35-3/h9,11,15-18,21H,5-8,10,12-14H2,1-4H3,(H,28,30)(H,29,33)
InChIKeyGTYXRXDAGAZIFH-UHFFFAOYSA-N
XLogP4.40
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide with MolForge

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Related Compounds

N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide
CID 134398431
(E)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118000103
(E)-N-(2-amino-4,5-dichlorophenyl)-4-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]but-2-enamide
CID 168819007
(E)-N-(2-acetamido-4,5-dichlorophenyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-enamide
CID 168818961
N-[(2S)-4-phenylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 30803663
1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
2-phenyl-N-[4-(3,4,5-trimethoxyphenyl)butan-2-yl]acetamide
CID 23739276
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
N-[2-(4-methoxyanilino)-3-pyridinyl]-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 118724063
1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea
CID 87656985
6-(2-methoxy-4,5-dimethylphenyl)hexan-2-one
CID 98014751

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide?
The IUPAC name of N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide (CID 156646078) is N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide.
What is the SMILES notation for N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide?
The canonical SMILES for N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide is COc1cc(Nc2ncccc2CCCCCCC(=O)NC(C=O)CCC(C)=O)cc(OC)c1OC.
What is the InChIKey of N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide?
The InChIKey is GTYXRXDAGAZIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-19(32)13-14-21(18-31)29-25(33)12-8-6-5-7-10-20-11-9-15-28-27(20)30-22-16-23(34-2)26(36-4)24(17-22)35-3/h9,11,15-18,21H,5-8,10,12-14H2,1-4H3,(H,28,30)(H,29,33).
What are the key properties of N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide?
N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide has a molecular weight of 499.61 g/mol, XLogP of 4.40, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dioxohexan-2-yl)-7-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]heptanamide is sourced from PubChem (CID 156646078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).