3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine

C27H29FN4O3S — CID 71142666

IUPAC3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine
SMILESCc1cccc2cc([C@H](C)Nc3c(F)cnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12
InChIInChI=1S/C27H29FN4O3S/c1-17-7-6-8-19-15-24(18(2)30-26-21-9-4-5-10-23(21)29-16-22(26)28)31-27(25(17)19)35-20-11-13-32(14-12-20)36(3,33)34/h4-10,15-16,18,20H,11-14H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyLPFNRAKSRLLKNR-SFHVURJKSA-N
MW508.62 g/mol
LogP5.21
Rot. Bonds6

About 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine

3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine (PubChem CID 71142666) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine
PubChem CID71142666
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine
SMILESCc1cccc2cc([C@H](C)Nc3c(F)cnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12
InChIInChI=1S/C27H29FN4O3S/c1-17-7-6-8-19-15-24(18(2)30-26-21-9-4-5-10-23(21)29-16-22(26)28)31-27(25(17)19)35-20-11-13-32(14-12-20)36(3,33)34/h4-10,15-16,18,20H,11-14H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyLPFNRAKSRLLKNR-SFHVURJKSA-N
XLogP5.21
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine?
The IUPAC name of 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine (CID 71142666) is 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine is Cc1cccc2cc([C@H](C)Nc3c(F)cnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12.
What is the InChIKey of 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine?
The InChIKey is LPFNRAKSRLLKNR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-17-7-6-8-19-15-24(18(2)30-26-21-9-4-5-10-23(21)29-16-22(26)28)31-27(25(17)19)35-20-11-13-32(14-12-20)36(3,33)34/h4-10,15-16,18,20H,11-14H2,1-3H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine?
3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine has a molecular weight of 508.62 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 71142666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).