1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine

C29H36FN3O3 — CID 88991255

IUPAC1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine
SMILESC=C1c2ccc(OCC3CCCO3)cc2C=CN1c1ccc(N2CCC(NCCCOC)C2)c(F)c1
InChIInChI=1S/C29H36FN3O3/c1-21-27-8-7-25(36-20-26-5-3-16-35-26)17-22(27)10-14-33(21)24-6-9-29(28(30)18-24)32-13-11-23(19-32)31-12-4-15-34-2/h6-10,14,17-18,23,26,31H,1,3-5,11-13,15-16,19-20H2,2H3
InChIKeyWRFFCWHCKMLWDL-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.05
Rot. Bonds10

About 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine

1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine (PubChem CID 88991255) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine
PubChem CID88991255
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine
SMILESC=C1c2ccc(OCC3CCCO3)cc2C=CN1c1ccc(N2CCC(NCCCOC)C2)c(F)c1
InChIInChI=1S/C29H36FN3O3/c1-21-27-8-7-25(36-20-26-5-3-16-35-26)17-22(27)10-14-33(21)24-6-9-29(28(30)18-24)32-13-11-23(19-32)31-12-4-15-34-2/h6-10,14,17-18,23,26,31H,1,3-5,11-13,15-16,19-20H2,2H3
InChIKeyWRFFCWHCKMLWDL-UHFFFAOYSA-N
XLogP5.05
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine?
The IUPAC name of 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine (CID 88991255) is 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine?
The canonical SMILES for 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine is C=C1c2ccc(OCC3CCCO3)cc2C=CN1c1ccc(N2CCC(NCCCOC)C2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine?
The InChIKey is WRFFCWHCKMLWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-21-27-8-7-25(36-20-26-5-3-16-35-26)17-22(27)10-14-33(21)24-6-9-29(28(30)18-24)32-13-11-23(19-32)31-12-4-15-34-2/h6-10,14,17-18,23,26,31H,1,3-5,11-13,15-16,19-20H2,2H3.
What are the key properties of 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine?
1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine has a molecular weight of 493.62 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine is sourced from PubChem (CID 88991255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).