3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid

C28H30FN3O5 — CID 172532612

IUPAC3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(C(=O)O)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C28H30FN3O5/c1-17-7-5-8-18-12-13-30-24(23(17)18)32(25(33)21-11-10-19(26(34)35)15-22(21)29)20-9-6-14-31(16-20)27(36)37-28(2,3)4/h5,7-8,10-13,15,20H,6,9,14,16H2,1-4H3,(H,34,35)/t20-/m1/s1
InChIKeyCTWKTLGLRRKTNK-HXUWFJFHSA-N
MW507.56 g/mol
LogP5.43
Rot. Bonds4

About 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid

3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid (PubChem CID 172532612) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid
PubChem CID172532612
Molecular FormulaC28H30FN3O5
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(C(=O)O)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C28H30FN3O5/c1-17-7-5-8-18-12-13-30-24(23(17)18)32(25(33)21-11-10-19(26(34)35)15-22(21)29)20-9-6-14-31(16-20)27(36)37-28(2,3)4/h5,7-8,10-13,15,20H,6,9,14,16H2,1-4H3,(H,34,35)/t20-/m1/s1
InChIKeyCTWKTLGLRRKTNK-HXUWFJFHSA-N
XLogP5.43
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid (CID 172532612) is 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid is Cc1cccc2ccnc(N(C(=O)c3ccc(C(=O)O)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is CTWKTLGLRRKTNK-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-17-7-5-8-18-12-13-30-24(23(17)18)32(25(33)21-11-10-19(26(34)35)15-22(21)29)20-9-6-14-31(16-20)27(36)37-28(2,3)4/h5,7-8,10-13,15,20H,6,9,14,16H2,1-4H3,(H,34,35)/t20-/m1/s1.
What are the key properties of 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid?
3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 507.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 172532612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).