N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide

C38H34Cl2N4O5 — CID 175341116

IUPACN-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide
SMILESCC1(Cl)C(c2ccccc2)=CC=CC1(COc1cc(OCc2cncc(C#N)c2)c(C=O)cc1Cl)OCCCNC(=O)Cc1ccccn1
InChIInChI=1S/C38H34Cl2N4O5/c1-37(40)32(29-9-3-2-4-10-29)12-7-13-38(37,49-16-8-15-44-36(46)19-31-11-5-6-14-43-31)26-48-35-20-34(30(24-45)18-33(35)39)47-25-28-17-27(21-41)22-42-23-28/h2-7,9-14,17-18,20,22-24H,8,15-16,19,25-26H2,1H3,(H,44,46)
InChIKeyJCBDXIUMCUXTEL-UHFFFAOYSA-N
MW697.62 g/mol
LogP6.93
Rot. Bonds15

About N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide

N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide (PubChem CID 175341116) has the molecular formula C38H34Cl2N4O5 and a molecular weight of 697.62 g/mol. Its IUPAC name is N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide
PubChem CID175341116
Molecular FormulaC38H34Cl2N4O5
Molecular Weight697.62 g/mol
Exact Mass696.19
IUPAC NameN-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide
SMILESCC1(Cl)C(c2ccccc2)=CC=CC1(COc1cc(OCc2cncc(C#N)c2)c(C=O)cc1Cl)OCCCNC(=O)Cc1ccccn1
InChIInChI=1S/C38H34Cl2N4O5/c1-37(40)32(29-9-3-2-4-10-29)12-7-13-38(37,49-16-8-15-44-36(46)19-31-11-5-6-14-43-31)26-48-35-20-34(30(24-45)18-33(35)39)47-25-28-17-27(21-41)22-42-23-28/h2-7,9-14,17-18,20,22-24H,8,15-16,19,25-26H2,1H3,(H,44,46)
InChIKeyJCBDXIUMCUXTEL-UHFFFAOYSA-N
XLogP6.93
TPSA123.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.62
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide
CID 175341242
2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175340918
5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 175341162
ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 175340812
5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 175385574
ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 175341084
5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 175341094
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175341002
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175341164
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175340903
methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate
CID 175341128
5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 175340813

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide (CID 175341116) is N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide is CC1(Cl)C(c2ccccc2)=CC=CC1(COc1cc(OCc2cncc(C#N)c2)c(C=O)cc1Cl)OCCCNC(=O)Cc1ccccn1.
What is the InChIKey of N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide?
The InChIKey is JCBDXIUMCUXTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Cl2N4O5/c1-37(40)32(29-9-3-2-4-10-29)12-7-13-38(37,49-16-8-15-44-36(46)19-31-11-5-6-14-43-31)26-48-35-20-34(30(24-45)18-33(35)39)47-25-28-17-27(21-41)22-42-23-28/h2-7,9-14,17-18,20,22-24H,8,15-16,19,25-26H2,1H3,(H,44,46).
What are the key properties of N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide?
N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide has a molecular weight of 697.62 g/mol, XLogP of 6.93, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 175341116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).