(2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile

C61H76BrClN6O7 — CID 146276506

IUPAC(2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile
SMILESC=C(NCCOCCCCCOCCOCCOCCOCCOc1ccc(C(CCC)NC(=C)/C(C#N)=C/c2cccc(Br)n2)cc1)C1=CCC(c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)C=C1
InChIInChI=1S/C61H76BrClN6O7/c1-6-11-58(66-46(4)52(43-64)41-55-12-10-13-61(62)68-55)50-18-25-56(26-19-50)76-39-38-75-37-36-74-35-34-73-33-32-72-30-9-7-8-29-71-31-28-65-45(3)48-14-16-49(17-15-48)51-20-27-60-57(42-51)59(40-44(2)69(60)47(5)70)67-54-23-21-53(63)22-24-54/h10,12-16,18-27,41-42,44,49,58-59,65-67H,3-4,6-9,11,17,28-40H2,1-2,5H3/b52-41+/t44-,49?,58?,59+/m0/s1
InChIKeyFOTQOPRQHOBFGW-JRATWTAISA-N
MW1120.67 g/mol
LogP12.75
Rot. Bonds34

About (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile

(2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile (PubChem CID 146276506) has the molecular formula C61H76BrClN6O7 and a molecular weight of 1120.67 g/mol. Its IUPAC name is (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile.

Molecular Properties

Compound Name(2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile
PubChem CID146276506
Molecular FormulaC61H76BrClN6O7
Molecular Weight1120.67 g/mol
Exact Mass1118.46
IUPAC Name(2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile
SMILESC=C(NCCOCCCCCOCCOCCOCCOCCOc1ccc(C(CCC)NC(=C)/C(C#N)=C/c2cccc(Br)n2)cc1)C1=CCC(c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)C=C1
InChIInChI=1S/C61H76BrClN6O7/c1-6-11-58(66-46(4)52(43-64)41-55-12-10-13-61(62)68-55)50-18-25-56(26-19-50)76-39-38-75-37-36-74-35-34-73-33-32-72-30-9-7-8-29-71-31-28-65-45(3)48-14-16-49(17-15-48)51-20-27-60-57(42-51)59(40-44(2)69(60)47(5)70)67-54-23-21-53(63)22-24-54/h10,12-16,18-27,41-42,44,49,58-59,65-67H,3-4,6-9,11,17,28-40H2,1-2,5H3/b52-41+/t44-,49?,58?,59+/m0/s1
InChIKeyFOTQOPRQHOBFGW-JRATWTAISA-N
XLogP12.75
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.67
LogP ≤ 512.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile with MolForge

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Related Compounds

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 163667956
(Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane
CID 159314473
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 164531356
2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid
CID 156654172
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 168737201
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032196
(2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166739970
3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide
CID 167312565
3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
CID 90373971
(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide
CID 153373822
2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid
CID 87170037

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile?
The IUPAC name of (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile (CID 146276506) is (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile.
What is the SMILES notation for (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile?
The canonical SMILES for (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile is C=C(NCCOCCCCCOCCOCCOCCOCCOc1ccc(C(CCC)NC(=C)/C(C#N)=C/c2cccc(Br)n2)cc1)C1=CCC(c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)C=C1.
What is the InChIKey of (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile?
The InChIKey is FOTQOPRQHOBFGW-JRATWTAISA-N. The full InChI is InChI=1S/C61H76BrClN6O7/c1-6-11-58(66-46(4)52(43-64)41-55-12-10-13-61(62)68-55)50-18-25-56(26-19-50)76-39-38-75-37-36-74-35-34-73-33-32-72-30-9-7-8-29-71-31-28-65-45(3)48-14-16-49(17-15-48)51-20-27-60-57(42-51)59(40-44(2)69(60)47(5)70)67-54-23-21-53(63)22-24-54/h10,12-16,18-27,41-42,44,49,58-59,65-67H,3-4,6-9,11,17,28-40H2,1-2,5H3/b52-41+/t44-,49?,58?,59+/m0/s1.
What are the key properties of (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile?
(2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile has a molecular weight of 1120.67 g/mol, XLogP of 12.75, 34 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[1-[4-[2-[2-[2-[2-[5-[2-[1-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexa-1,5-dien-1-yl]ethenylamino]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butylamino]-2-[(6-bromo-2-pyridinyl)methylidene]but-3-enenitrile is sourced from PubChem (CID 146276506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).