ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine

C29H41FN4 — CID 142563019

IUPACethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine
SMILESC=C.CC1CCC(N2CCCCC2)CC1.CNc1cc2cc(C3=CN=C(C)C3)c(F)cc2cn1
InChIInChI=1S/C15H14FN3.C12H23N.C2H4/c1-9-3-12(8-18-9)13-4-10-6-15(17-2)19-7-11(10)5-14(13)16;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;1-2/h4-8H,3H2,1-2H3,(H,17,19);11-12H,2-10H2,1H3;1-2H2
InChIKeyFBEKQGWGAIRLHP-UHFFFAOYSA-N
MW464.67 g/mol
LogP7.47
Rot. Bonds3

About ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine

ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine (PubChem CID 142563019) has the molecular formula C29H41FN4 and a molecular weight of 464.67 g/mol. Its IUPAC name is ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine.

Molecular Properties

Compound Nameethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine
PubChem CID142563019
Molecular FormulaC29H41FN4
Molecular Weight464.67 g/mol
Exact Mass464.33
IUPAC Nameethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine
SMILESC=C.CC1CCC(N2CCCCC2)CC1.CNc1cc2cc(C3=CN=C(C)C3)c(F)cc2cn1
InChIInChI=1S/C15H14FN3.C12H23N.C2H4/c1-9-3-12(8-18-9)13-4-10-6-15(17-2)19-7-11(10)5-14(13)16;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;1-2/h4-8H,3H2,1-2H3,(H,17,19);11-12H,2-10H2,1H3;1-2H2
InChIKeyFBEKQGWGAIRLHP-UHFFFAOYSA-N
XLogP7.47
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.67
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine?
The IUPAC name of ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine (CID 142563019) is ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine.
What is the SMILES notation for ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine?
The canonical SMILES for ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine is C=C.CC1CCC(N2CCCCC2)CC1.CNc1cc2cc(C3=CN=C(C)C3)c(F)cc2cn1.
What is the InChIKey of ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine?
The InChIKey is FBEKQGWGAIRLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3.C12H23N.C2H4/c1-9-3-12(8-18-9)13-4-10-6-15(17-2)19-7-11(10)5-14(13)16;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;1-2/h4-8H,3H2,1-2H3,(H,17,19);11-12H,2-10H2,1H3;1-2H2.
What are the key properties of ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine?
ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine has a molecular weight of 464.67 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;7-fluoro-N-methyl-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine;1-(4-methylcyclohexyl)piperidine is sourced from PubChem (CID 142563019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).