3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid

C29H30N6O4 — CID 68724354

IUPAC3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
SMILESCN1CCCCC1C(NC(=O)Nc1ccc2c(c1)c(NC(=O)c1ccccc1)nn2C(=O)O)c1ccccc1
InChIInChI=1S/C29H30N6O4/c1-34-17-9-8-14-24(34)25(19-10-4-2-5-11-19)31-28(37)30-21-15-16-23-22(18-21)26(33-35(23)29(38)39)32-27(36)20-12-6-3-7-13-20/h2-7,10-13,15-16,18,24-25H,8-9,14,17H2,1H3,(H,38,39)(H2,30,31,37)(H,32,33,36)
InChIKeyJIDBBSGMCJORTA-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.16
Rot. Bonds6

About 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid

3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid (PubChem CID 68724354) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
PubChem CID68724354
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
SMILESCN1CCCCC1C(NC(=O)Nc1ccc2c(c1)c(NC(=O)c1ccccc1)nn2C(=O)O)c1ccccc1
InChIInChI=1S/C29H30N6O4/c1-34-17-9-8-14-24(34)25(19-10-4-2-5-11-19)31-28(37)30-21-15-16-23-22(18-21)26(33-35(23)29(38)39)32-27(36)20-12-6-3-7-13-20/h2-7,10-13,15-16,18,24-25H,8-9,14,17H2,1H3,(H,38,39)(H2,30,31,37)(H,32,33,36)
InChIKeyJIDBBSGMCJORTA-UHFFFAOYSA-N
XLogP5.16
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
CID 68726088
1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea
CID 25152352
1-(1H-indazol-6-yl)-3-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]urea
CID 25153813
1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea
CID 68794056
1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea
CID 68740421
(1S)-N-methyl-1-[(2S)-1-methylpiperidin-2-yl]-1-phenylmethanamine
CID 67869065
4-amino-3,5-dichloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]benzamide;hydrochloride
CID 67165144
2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
CID 11339141
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
N-(1-methyl-3-propan-2-yloxyindazol-5-yl)benzamide
CID 100830643
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 69104804
N-[phenyl-(1-prop-2-enylpiperidin-2-yl)methyl]benzamide
CID 68572281

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid?
The IUPAC name of 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid (CID 68724354) is 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid.
What is the SMILES notation for 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid?
The canonical SMILES for 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid is CN1CCCCC1C(NC(=O)Nc1ccc2c(c1)c(NC(=O)c1ccccc1)nn2C(=O)O)c1ccccc1.
What is the InChIKey of 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid?
The InChIKey is JIDBBSGMCJORTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-34-17-9-8-14-24(34)25(19-10-4-2-5-11-19)31-28(37)30-21-15-16-23-22(18-21)26(33-35(23)29(38)39)32-27(36)20-12-6-3-7-13-20/h2-7,10-13,15-16,18,24-25H,8-9,14,17H2,1H3,(H,38,39)(H2,30,31,37)(H,32,33,36).
What are the key properties of 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid?
3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid has a molecular weight of 526.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid is sourced from PubChem (CID 68724354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).