3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid

C27H27FN2O5 — CID 156880194

IUPAC3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C3CCOCC3)nc(C(=O)NC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C27H27FN2O5/c1-14-10-16(2-5-22(14)28)23-20-4-3-19(31)13-21(20)25(30-24(23)15-6-8-35-9-7-15)26(32)29-18-11-17(12-18)27(33)34/h2-5,10,13,15,17-18,31H,6-9,11-12H2,1H3,(H,29,32)(H,33,34)
InChIKeyCRMGYKIYESSSHU-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.54
Rot. Bonds5

About 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 156880194) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID156880194
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C3CCOCC3)nc(C(=O)NC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C27H27FN2O5/c1-14-10-16(2-5-22(14)28)23-20-4-3-19(31)13-21(20)25(30-24(23)15-6-8-35-9-7-15)26(32)29-18-11-17(12-18)27(33)34/h2-5,10,13,15,17-18,31H,6-9,11-12H2,1H3,(H,29,32)(H,33,34)
InChIKeyCRMGYKIYESSSHU-UHFFFAOYSA-N
XLogP4.54
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid
CID 156880226
ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate
CID 156880221
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid
CID 156880068
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid
CID 166773195
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid
CID 156880303
2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 156880125
6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 166778757
(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal
CID 166778786
cis-(1R,3S)-3-[(4-fluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318365
4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 156877583
2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
CID 175396010
2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine
CID 166778713

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 156880194) is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid is Cc1cc(-c2c(C3CCOCC3)nc(C(=O)NC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is CRMGYKIYESSSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-14-10-16(2-5-22(14)28)23-20-4-3-19(31)13-21(20)25(30-24(23)15-6-8-35-9-7-15)26(32)29-18-11-17(12-18)27(33)34/h2-5,10,13,15,17-18,31H,6-9,11-12H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).