3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide

C39H44Cl2N4O5 — CID 158931759

IUPAC3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide
SMILESCCC(=O)CCCCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNCCC(=O)NC)c(OC)n5)c4Cl)cccc32)nc1OC
InChIInChI=1S/C39H44Cl2N4O5/c1-5-26(46)11-7-6-10-24-22-32(40)39(45-37(24)48-3)50-34-19-17-28-27(12-8-13-29(28)34)30-14-9-15-31(36(30)41)33-18-16-25(38(44-33)49-4)23-43-21-20-35(47)42-2/h8-9,12-16,18,22,34,43H,5-7,10-11,17,19-21,23H2,1-4H3,(H,42,47)/t34-/m0/s1
InChIKeyJJDOVCOUBXZMKP-UMSFTDKQSA-N
MW719.71 g/mol
LogP8.12
Rot. Bonds17

About 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide

3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide (PubChem CID 158931759) has the molecular formula C39H44Cl2N4O5 and a molecular weight of 719.71 g/mol. Its IUPAC name is 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide
PubChem CID158931759
Molecular FormulaC39H44Cl2N4O5
Molecular Weight719.71 g/mol
Exact Mass718.27
IUPAC Name3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide
SMILESCCC(=O)CCCCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNCCC(=O)NC)c(OC)n5)c4Cl)cccc32)nc1OC
InChIInChI=1S/C39H44Cl2N4O5/c1-5-26(46)11-7-6-10-24-22-32(40)39(45-37(24)48-3)50-34-19-17-28-27(12-8-13-29(28)34)30-14-9-15-31(36(30)41)33-18-16-25(38(44-33)49-4)23-43-21-20-35(47)42-2/h8-9,12-16,18,22,34,43H,5-7,10-11,17,19-21,23H2,1-4H3,(H,42,47)/t34-/m0/s1
InChIKeyJJDOVCOUBXZMKP-UMSFTDKQSA-N
XLogP8.12
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.71
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid
CID 147620285
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
CID 146297350
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 160534286
(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146297304
(2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid
CID 170135777
2-[2-[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 159738020
4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid
CID 147067169
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 146297435
(2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid
CID 160533065
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-methylidenecyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
CID 157073764
3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid
CID 146297467
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid
CID 142459794

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide?
The IUPAC name of 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide (CID 158931759) is 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide is CCC(=O)CCCCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNCCC(=O)NC)c(OC)n5)c4Cl)cccc32)nc1OC.
What is the InChIKey of 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide?
The InChIKey is JJDOVCOUBXZMKP-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H44Cl2N4O5/c1-5-26(46)11-7-6-10-24-22-32(40)39(45-37(24)48-3)50-34-19-17-28-27(12-8-13-29(28)34)30-14-9-15-31(36(30)41)33-18-16-25(38(44-33)49-4)23-43-21-20-35(47)42-2/h8-9,12-16,18,22,34,43H,5-7,10-11,17,19-21,23H2,1-4H3,(H,42,47)/t34-/m0/s1.
What are the key properties of 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide?
3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide has a molecular weight of 719.71 g/mol, XLogP of 8.12, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-(5-oxoheptyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-N-methylpropanamide is sourced from PubChem (CID 158931759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).