N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

C26H31FN4O3 — CID 169148226

IUPACN-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCOc1cc(Nc2nccc3cc(OC)c(NC(=O)CCCN4CCCCC4)cc23)ccc1F
InChIInChI=1S/C26H31FN4O3/c1-33-23-16-19(8-9-21(23)27)29-26-20-17-22(24(34-2)15-18(20)10-11-28-26)30-25(32)7-6-14-31-12-4-3-5-13-31/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyFYBXKTYHKKIMCU-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.34
Rot. Bonds9

About N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (PubChem CID 169148226) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
PubChem CID169148226
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC NameN-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCOc1cc(Nc2nccc3cc(OC)c(NC(=O)CCCN4CCCCC4)cc23)ccc1F
InChIInChI=1S/C26H31FN4O3/c1-33-23-16-19(8-9-21(23)27)29-26-20-17-22(24(34-2)15-18(20)10-11-28-26)30-25(32)7-6-14-31-12-4-3-5-13-31/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyFYBXKTYHKKIMCU-UHFFFAOYSA-N
XLogP5.34
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148285
N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148268
N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148169
N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide
CID 169148202
N-[1-(4-fluoro-3-methylanilino)-6-methoxyisoquinolin-7-yl]acetamide
CID 169148235
N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide
CID 169148206
N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide
CID 145053248
N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide
CID 169148179
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (CID 169148226) is N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is COc1cc(Nc2nccc3cc(OC)c(NC(=O)CCCN4CCCCC4)cc23)ccc1F.
What is the InChIKey of N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is FYBXKTYHKKIMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-33-23-16-19(8-9-21(23)27)29-26-20-17-22(24(34-2)15-18(20)10-11-28-26)30-25(32)7-6-14-31-12-4-3-5-13-31/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,28,29)(H,30,32).
What are the key properties of N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 466.56 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 169148226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).