N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane

C55H66F6N8O2 — CID 178011349

IUPACN-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane
SMILESC=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(NC3CC4(CCCNC4)C3)cccc12)C(F)(F)F.C=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(NC3CCC4(CNC4)C3)cccc12)C(F)(F)F.CC
InChIInChI=1S/C27H31F3N4O.C26H29F3N4O.C2H6/c1-17(27(28,29)30)24-21-6-2-7-23(33-20-14-26(15-20)10-4-11-31-16-26)22(21)13-19(34-24)5-3-12-32-25(35)18-8-9-18;1-16(26(27,28)29)23-20-5-2-6-22(32-19-9-10-25(13-19)14-30-15-25)21(20)12-18(33-23)4-3-11-31-24(34)17-7-8-17;1-2/h2-3,5-7,13,18,20,31,33H,1,4,8-12,14-16H2,(H,32,35);2-6,12,17,19,30,32H,1,7-11,13-15H2,(H,31,34);1-2H3/b5-3+;4-3+;
InChIKeyGYGJZDPIJFSIHJ-TXBZGKSOSA-N
MW985.17 g/mol
LogP11.22
Rot. Bonds14

About N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane

N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane (PubChem CID 178011349) has the molecular formula C55H66F6N8O2 and a molecular weight of 985.17 g/mol. Its IUPAC name is N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane.

Molecular Properties

Compound NameN-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane
PubChem CID178011349
Molecular FormulaC55H66F6N8O2
Molecular Weight985.17 g/mol
Exact Mass984.52
IUPAC NameN-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane
SMILESC=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(NC3CC4(CCCNC4)C3)cccc12)C(F)(F)F.C=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(NC3CCC4(CNC4)C3)cccc12)C(F)(F)F.CC
InChIInChI=1S/C27H31F3N4O.C26H29F3N4O.C2H6/c1-17(27(28,29)30)24-21-6-2-7-23(33-20-14-26(15-20)10-4-11-31-16-26)22(21)13-19(34-24)5-3-12-32-25(35)18-8-9-18;1-16(26(27,28)29)23-20-5-2-6-22(32-19-9-10-25(13-19)14-30-15-25)21(20)12-18(33-23)4-3-11-31-24(34)17-7-8-17;1-2/h2-3,5-7,13,18,20,31,33H,1,4,8-12,14-16H2,(H,32,35);2-6,12,17,19,30,32H,1,7-11,13-15H2,(H,31,34);1-2H3/b5-3+;4-3+;
InChIKeyGYGJZDPIJFSIHJ-TXBZGKSOSA-N
XLogP11.22
TPSA132.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.17
LogP ≤ 511.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane with MolForge

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Related Compounds

N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178009966
N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178011210
N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178011768
N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178010621
N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178011409
cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
CID 178011574
N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide
CID 178011241
N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178011130
1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide
CID 178010533
N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-4-methyl-1,3-oxazol-2-amine
CID 178010978
3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
CID 178011238
N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
CID 178011430

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane?
The IUPAC name of N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane (CID 178011349) is N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane.
What is the SMILES notation for N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane?
The canonical SMILES for N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane is C=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(NC3CC4(CCCNC4)C3)cccc12)C(F)(F)F.C=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(NC3CCC4(CNC4)C3)cccc12)C(F)(F)F.CC.
What is the InChIKey of N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane?
The InChIKey is GYGJZDPIJFSIHJ-TXBZGKSOSA-N. The full InChI is InChI=1S/C27H31F3N4O.C26H29F3N4O.C2H6/c1-17(27(28,29)30)24-21-6-2-7-23(33-20-14-26(15-20)10-4-11-31-16-26)22(21)13-19(34-24)5-3-12-32-25(35)18-8-9-18;1-16(26(27,28)29)23-20-5-2-6-22(32-19-9-10-25(13-19)14-30-15-25)21(20)12-18(33-23)4-3-11-31-24(34)17-7-8-17;1-2/h2-3,5-7,13,18,20,31,33H,1,4,8-12,14-16H2,(H,32,35);2-6,12,17,19,30,32H,1,7-11,13-15H2,(H,31,34);1-2H3/b5-3+;4-3+;.
What are the key properties of N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane?
N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane has a molecular weight of 985.17 g/mol, XLogP of 11.22, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[5-(6-azaspiro[3.5]nonan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;N-[(E)-3-[5-(2-azaspiro[3.4]octan-6-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide;ethane is sourced from PubChem (CID 178011349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).