N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

C28H35FN4O2 — CID 169148285

IUPACN-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCOc1cc2ccnc(Nc3ccc(F)c(C(C)C)c3)c2cc1NC(=O)CCCN1CCCCC1
InChIInChI=1S/C28H35FN4O2/c1-19(2)22-17-21(9-10-24(22)29)31-28-23-18-25(26(35-3)16-20(23)11-12-30-28)32-27(34)8-7-15-33-13-5-4-6-14-33/h9-12,16-19H,4-8,13-15H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyWDIOVDCAOZGEES-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.45
Rot. Bonds9

About N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (PubChem CID 169148285) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
PubChem CID169148285
Molecular FormulaC28H35FN4O2
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC NameN-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCOc1cc2ccnc(Nc3ccc(F)c(C(C)C)c3)c2cc1NC(=O)CCCN1CCCCC1
InChIInChI=1S/C28H35FN4O2/c1-19(2)22-17-21(9-10-24(22)29)31-28-23-18-25(26(35-3)16-20(23)11-12-30-28)32-27(34)8-7-15-33-13-5-4-6-14-33/h9-12,16-19H,4-8,13-15H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyWDIOVDCAOZGEES-UHFFFAOYSA-N
XLogP6.45
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide with MolForge

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Related Compounds

N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148226
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
2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 175938166
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-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide
CID 169148179
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (CID 169148285) is N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is COc1cc2ccnc(Nc3ccc(F)c(C(C)C)c3)c2cc1NC(=O)CCCN1CCCCC1.
What is the InChIKey of N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is WDIOVDCAOZGEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-19(2)22-17-21(9-10-24(22)29)31-28-23-18-25(26(35-3)16-20(23)11-12-30-28)32-27(34)8-7-15-33-13-5-4-6-14-33/h9-12,16-19H,4-8,13-15H2,1-3H3,(H,30,31)(H,32,34).
What are the key properties of N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 478.61 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 169148285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).