3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

C29H31NO5 — CID 167436374

IUPAC3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2nc(C3CCOCC3)c(C3CC3)c3ccc(OCc4ccccc4)cc23)C1
InChIInChI=1S/C29H31NO5/c31-29(32)21-14-23(15-21)35-28-25-16-22(34-17-18-4-2-1-3-5-18)8-9-24(25)26(19-6-7-19)27(30-28)20-10-12-33-13-11-20/h1-5,8-9,16,19-21,23H,6-7,10-15,17H2,(H,31,32)
InChIKeyHLCIBMZRBIKARK-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.83
Rot. Bonds8

About 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 167436374) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
PubChem CID167436374
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2nc(C3CCOCC3)c(C3CC3)c3ccc(OCc4ccccc4)cc23)C1
InChIInChI=1S/C29H31NO5/c31-29(32)21-14-23(15-21)35-28-25-16-22(34-17-18-4-2-1-3-5-18)8-9-24(25)26(19-6-7-19)27(30-28)20-10-12-33-13-11-20/h1-5,8-9,16,19-21,23H,6-7,10-15,17H2,(H,31,32)
InChIKeyHLCIBMZRBIKARK-UHFFFAOYSA-N
XLogP5.83
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol
CID 156880375
3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid
CID 58548534
(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
CID 166773221
4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium
CID 156879963
ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium
CID 156880293
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
1-(3-bromocyclobutyl)oxy-4-phenylmethoxybenzene
CID 66346512
4-(4-benzylphenoxy)oxane
CID 142700383
4-(5-methoxy-2-phenylmethoxyphenyl)cyclohexane-1-carboxylic acid
CID 171115881
N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
CID 139362356
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
2-(oxolan-3-yloxy)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 139007932

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (CID 167436374) is 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is O=C(O)C1CC(Oc2nc(C3CCOCC3)c(C3CC3)c3ccc(OCc4ccccc4)cc23)C1.
What is the InChIKey of 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is HLCIBMZRBIKARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c31-29(32)21-14-23(15-21)35-28-25-16-22(34-17-18-4-2-1-3-5-18)8-9-24(25)26(19-6-7-19)27(30-28)20-10-12-33-13-11-20/h1-5,8-9,16,19-21,23H,6-7,10-15,17H2,(H,31,32).
What are the key properties of 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 167436374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).