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

C30H36FN3O2 — CID 88991282

IUPACN-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine
SMILESC=C1c2ccc(OCC3CCCO3)cc2C=CN1c1ccc(N2CCC(NC3CCCC3)C2)c(F)c1
InChIInChI=1S/C30H36FN3O2/c1-21-28-10-9-26(36-20-27-7-4-16-35-27)17-22(28)12-15-34(21)25-8-11-30(29(31)18-25)33-14-13-24(19-33)32-23-5-2-3-6-23/h8-12,15,17-18,23-24,27,32H,1-7,13-14,16,19-20H2
InChIKeyCGLCLQONAAIJKE-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.96
Rot. Bonds7

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

N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine (PubChem CID 88991282) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine
PubChem CID88991282
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC NameN-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine
SMILESC=C1c2ccc(OCC3CCCO3)cc2C=CN1c1ccc(N2CCC(NC3CCCC3)C2)c(F)c1
InChIInChI=1S/C30H36FN3O2/c1-21-28-10-9-26(36-20-27-7-4-16-35-27)17-22(28)12-15-34(21)25-8-11-30(29(31)18-25)33-14-13-24(19-33)32-23-5-2-3-6-23/h8-12,15,17-18,23-24,27,32H,1-7,13-14,16,19-20H2
InChIKeyCGLCLQONAAIJKE-UHFFFAOYSA-N
XLogP5.96
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine?
The IUPAC name of N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine (CID 88991282) is N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine is C=C1c2ccc(OCC3CCCO3)cc2C=CN1c1ccc(N2CCC(NC3CCCC3)C2)c(F)c1.
What is the InChIKey of N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine?
The InChIKey is CGLCLQONAAIJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-21-28-10-9-26(36-20-27-7-4-16-35-27)17-22(28)12-15-34(21)25-8-11-30(29(31)18-25)33-14-13-24(19-33)32-23-5-2-3-6-23/h8-12,15,17-18,23-24,27,32H,1-7,13-14,16,19-20H2.
What are the key properties of N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine?
N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine has a molecular weight of 489.64 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 88991282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).