2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid

C31H28N4O3 — CID 22260715

IUPAC2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(C(=O)Nc2ccc3[nH]nc(-c4cccc5ccccc45)c3c2)CC1
InChIInChI=1S/C31H28N4O3/c36-30(21-14-16-35(17-15-21)19-22-7-2-4-10-25(22)31(37)38)32-23-12-13-28-27(18-23)29(34-33-28)26-11-5-8-20-6-1-3-9-24(20)26/h1-13,18,21H,14-17,19H2,(H,32,36)(H,33,34)(H,37,38)
InChIKeyGUPDIEZNDFAIAN-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.93
Rot. Bonds6

About 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid

2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 22260715) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID22260715
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(C(=O)Nc2ccc3[nH]nc(-c4cccc5ccccc45)c3c2)CC1
InChIInChI=1S/C31H28N4O3/c36-30(21-14-16-35(17-15-21)19-22-7-2-4-10-25(22)31(37)38)32-23-12-13-28-27(18-23)29(34-33-28)26-11-5-8-20-6-1-3-9-24(20)26/h1-13,18,21H,14-17,19H2,(H,32,36)(H,33,34)(H,37,38)
InChIKeyGUPDIEZNDFAIAN-UHFFFAOYSA-N
XLogP5.93
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid (CID 22260715) is 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC(C(=O)Nc2ccc3[nH]nc(-c4cccc5ccccc45)c3c2)CC1.
What is the InChIKey of 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is GUPDIEZNDFAIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c36-30(21-14-16-35(17-15-21)19-22-7-2-4-10-25(22)31(37)38)32-23-12-13-28-27(18-23)29(34-33-28)26-11-5-8-20-6-1-3-9-24(20)26/h1-13,18,21H,14-17,19H2,(H,32,36)(H,33,34)(H,37,38).
What are the key properties of 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid?
2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 504.59 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 22260715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).