2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid

C28H31N3O4 — CID 68713676

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc2C(=O)O)CC1
InChIInChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)31-15-12-20(13-16-31)25-23(26(32)33)18-24(30-25)21-11-14-29-22(17-21)10-9-19-7-5-4-6-8-19/h4-11,14,17-18,20,30H,12-13,15-16H2,1-3H3,(H,32,33)
InChIKeyUOFKOIRHXPLHKE-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.06
Rot. Bonds5

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 68713676) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID68713676
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc2C(=O)O)CC1
InChIInChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)31-15-12-20(13-16-31)25-23(26(32)33)18-24(30-25)21-11-14-29-22(17-21)10-9-19-7-5-4-6-8-19/h4-11,14,17-18,20,30H,12-13,15-16H2,1-3H3,(H,32,33)
InChIKeyUOFKOIRHXPLHKE-UHFFFAOYSA-N
XLogP6.06
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-carbamoyl-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 59292162
tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 68714892
tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 59292163
tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
CID 89292775
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
tert-butyl 4-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 146167371
2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 141199785
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate
CID 139271771
tert-butyl 4-(2-quinolin-4-yl-1,3-thiazol-4-yl)piperidine-1-carboxylate
CID 167762752

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 68713676) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc2C(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is UOFKOIRHXPLHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)31-15-12-20(13-16-31)25-23(26(32)33)18-24(30-25)21-11-14-29-22(17-21)10-9-19-7-5-4-6-8-19/h4-11,14,17-18,20,30H,12-13,15-16H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 68713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).