prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate

C25H27N5O4 — CID 89316397

IUPACprop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC(c2[nH]nc3c(C(N)=O)cc(-c4ccc(NC(C)=O)cc4)cc23)CC1
InChIInChI=1S/C25H27N5O4/c1-14(2)34-25(33)30-10-8-17(9-11-30)22-20-12-18(13-21(24(26)32)23(20)29-28-22)16-4-6-19(7-5-16)27-15(3)31/h4-7,12-13,17H,1,8-11H2,2-3H3,(H2,26,32)(H,27,31)(H,28,29)
InChIKeyCKXOFBAOHIFNCQ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.14
Rot. Bonds5

About prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate

prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate (PubChem CID 89316397) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate
PubChem CID89316397
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Nameprop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC(c2[nH]nc3c(C(N)=O)cc(-c4ccc(NC(C)=O)cc4)cc23)CC1
InChIInChI=1S/C25H27N5O4/c1-14(2)34-25(33)30-10-8-17(9-11-30)22-20-12-18(13-21(24(26)32)23(20)29-28-22)16-4-6-19(7-5-16)27-15(3)31/h4-7,12-13,17H,1,8-11H2,2-3H3,(H2,26,32)(H,27,31)(H,28,29)
InChIKeyCKXOFBAOHIFNCQ-UHFFFAOYSA-N
XLogP4.14
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-[7-carbamoyl-5-(3-fluorophenyl)-2H-indazol-3-yl]piperidine-1-carboxylate
CID 68866062
N-[4-(3-piperidin-4-yl-2H-indazol-5-yl)phenyl]acetamide
CID 141134406
3-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide
CID 143161831
3-(1-ethylsulfonylpiperidin-4-yl)-5-pyridin-3-yl-2H-indazole-7-carboxamide
CID 59022800
3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-phenyl-2H-indazole-7-carboxamide
CID 59022790
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
3-piperidin-4-yl-5-thiophen-3-yl-2H-indazole-7-carboxamide;hydrochloride
CID 68626860
ethyl 4-[[2-(4-acetamidoanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003769
ethyl 4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003659
3-(4-acetamidophenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-fluorene-1-carboxamide
CID 160879979
methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164994629
5-(3-fluorophenyl)-3-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propylsulfonyl]piperidin-4-yl]-2H-indazole-7-carboxamide
CID 59022798

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate (CID 89316397) is prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate is C=C(C)OC(=O)N1CCC(c2[nH]nc3c(C(N)=O)cc(-c4ccc(NC(C)=O)cc4)cc23)CC1.
What is the InChIKey of prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate?
The InChIKey is CKXOFBAOHIFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-14(2)34-25(33)30-10-8-17(9-11-30)22-20-12-18(13-21(24(26)32)23(20)29-28-22)16-4-6-19(7-5-16)27-15(3)31/h4-7,12-13,17H,1,8-11H2,2-3H3,(H2,26,32)(H,27,31)(H,28,29).
What are the key properties of prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate?
prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-[5-(4-acetamidophenyl)-7-carbamoyl-2H-indazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89316397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).