3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

C29H31F2N5O — CID 89085300

IUPAC3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESC=C(F)/C=C(\C=C/N)CC(=O)N1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)CC1
InChIInChI=1S/C29H31F2N5O/c1-19(30)12-20(4-8-32)13-29(37)36-10-6-25(7-11-36)35-28-16-23(15-22-5-9-34-18-26(22)28)21-2-3-27(31)24(14-21)17-33/h3-5,8,12,14-16,18,21,25,34-35H,1-2,6-7,9-11,13,32H2/b8-4-,20-12+
InChIKeyVUPCZEARCRXMPZ-FREDOSTGSA-N
MW503.60 g/mol
LogP3.27
Rot. Bonds7

About 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085300) has the molecular formula C29H31F2N5O and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085300
Molecular FormulaC29H31F2N5O
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESC=C(F)/C=C(\C=C/N)CC(=O)N1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)CC1
InChIInChI=1S/C29H31F2N5O/c1-19(30)12-20(4-8-32)13-29(37)36-10-6-25(7-11-36)35-28-16-23(15-22-5-9-34-18-26(22)28)21-2-3-27(31)24(14-21)17-33/h3-5,8,12,14-16,18,21,25,34-35H,1-2,6-7,9-11,13,32H2/b8-4-,20-12+
InChIKeyVUPCZEARCRXMPZ-FREDOSTGSA-N
XLogP3.27
TPSA94.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (CID 89085300) is 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is C=C(F)/C=C(\C=C/N)CC(=O)N1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)CC1.
What is the InChIKey of 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is VUPCZEARCRXMPZ-FREDOSTGSA-N. The full InChI is InChI=1S/C29H31F2N5O/c1-19(30)12-20(4-8-32)13-29(37)36-10-6-25(7-11-36)35-28-16-23(15-22-5-9-34-18-26(22)28)21-2-3-27(31)24(14-21)17-33/h3-5,8,12,14-16,18,21,25,34-35H,1-2,6-7,9-11,13,32H2/b8-4-,20-12+.
What are the key properties of 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 503.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).