2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane

C76H118N8 — CID 178104281

IUPAC2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane
SMILESC1=CCCC=C1.C=CCCC(C)(C)Cc1c(-c2cc(C3=NCC4(CCN(C)CC4)C3)cnc2C(C)CC)n(CC)c2ccc(-c3cc(C)cc(CC(NC(=C)C(C(C)C)N(C)C=C)C(=C)N4CCCCN4)c3)cc12.CC.CC.CC1CCCC1
InChIInChI=1S/C60H86N8.C6H12.C6H8.2C2H6/c1-15-19-24-59(11,12)37-52-50-35-47(48-32-42(7)31-46(33-48)34-53(45(10)68-28-21-20-27-63-68)64-44(9)57(41(5)6)66(14)17-3)22-23-55(50)67(18-4)58(52)51-36-49(39-61-56(51)43(8)16-2)54-38-60(40-62-54)25-29-65(13)30-26-60;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-2/h15,17,22-23,31-33,35-36,39,41,43,53,57,63-64H,1,3,9-10,16,18-21,24-30,34,37-38,40H2,2,4-8,11-14H3;6H,2-5H2,1H3;1-4H,5-6H2;2*1-2H3
InChIKeyFCIIKAQMYXTEMZ-UHFFFAOYSA-N
MW1143.84 g/mol
LogP19.02
Rot. Bonds21

About 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane

2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane (PubChem CID 178104281) has the molecular formula C76H118N8 and a molecular weight of 1143.84 g/mol. Its IUPAC name is 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane.

Molecular Properties

Compound Name2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane
PubChem CID178104281
Molecular FormulaC76H118N8
Molecular Weight1143.84 g/mol
Exact Mass1142.95
IUPAC Name2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane
SMILESC1=CCCC=C1.C=CCCC(C)(C)Cc1c(-c2cc(C3=NCC4(CCN(C)CC4)C3)cnc2C(C)CC)n(CC)c2ccc(-c3cc(C)cc(CC(NC(=C)C(C(C)C)N(C)C=C)C(=C)N4CCCCN4)c3)cc12.CC.CC.CC1CCCC1
InChIInChI=1S/C60H86N8.C6H12.C6H8.2C2H6/c1-15-19-24-59(11,12)37-52-50-35-47(48-32-42(7)31-46(33-48)34-53(45(10)68-28-21-20-27-63-68)64-44(9)57(41(5)6)66(14)17-3)22-23-55(50)67(18-4)58(52)51-36-49(39-61-56(51)43(8)16-2)54-38-60(40-62-54)25-29-65(13)30-26-60;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-2/h15,17,22-23,31-33,35-36,39,41,43,53,57,63-64H,1,3,9-10,16,18-21,24-30,34,37-38,40H2,2,4-8,11-14H3;6H,2-5H2,1H3;1-4H,5-6H2;2*1-2H3
InChIKeyFCIIKAQMYXTEMZ-UHFFFAOYSA-N
XLogP19.02
TPSA63.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.84
LogP ≤ 519.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane with MolForge

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Related Compounds

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methylpyrrolidine;prop-2-enal
CID 166115627
acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine
CID 166145428
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine
CID 169183386
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
CID 171517124
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166145430
N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine
CID 166144424
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
CID 166115485
N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 166145388
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one
CID 171516812
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate
CID 168983230
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115460
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166116399

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane?
The IUPAC name of 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane (CID 178104281) is 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane.
What is the SMILES notation for 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane?
The canonical SMILES for 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane is C1=CCCC=C1.C=CCCC(C)(C)Cc1c(-c2cc(C3=NCC4(CCN(C)CC4)C3)cnc2C(C)CC)n(CC)c2ccc(-c3cc(C)cc(CC(NC(=C)C(C(C)C)N(C)C=C)C(=C)N4CCCCN4)c3)cc12.CC.CC.CC1CCCC1.
What is the InChIKey of 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane?
The InChIKey is FCIIKAQMYXTEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86N8.C6H12.C6H8.2C2H6/c1-15-19-24-59(11,12)37-52-50-35-47(48-32-42(7)31-46(33-48)34-53(45(10)68-28-21-20-27-63-68)64-44(9)57(41(5)6)66(14)17-3)22-23-55(50)67(18-4)58(52)51-36-49(39-61-56(51)43(8)16-2)54-38-60(40-62-54)25-29-65(13)30-26-60;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-2/h15,17,22-23,31-33,35-36,39,41,43,53,57,63-64H,1,3,9-10,16,18-21,24-30,34,37-38,40H2,2,4-8,11-14H3;6H,2-5H2,1H3;1-4H,5-6H2;2*1-2H3.
What are the key properties of 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane?
2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane has a molecular weight of 1143.84 g/mol, XLogP of 19.02, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[3-[2-[2-butan-2-yl-5-(8-methyl-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-methylphenyl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-N-ethenyl-3-N,4-dimethylpent-1-ene-2,3-diamine;cyclohexa-1,3-diene;ethane;methylcyclopentane is sourced from PubChem (CID 178104281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).