tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C29H33N3O4 — CID 90370102

IUPACtert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(-c3ccccc3CO)cc1)C1CC1)C2
InChIInChI=1S/C29H33N3O4/c1-29(2,3)36-28(35)31-17-22-16-24(14-15-26(22)30-31)32(23-12-13-23)27(34)20-10-8-19(9-11-20)25-7-5-4-6-21(25)18-33/h4-11,17,23-24,33H,12-16,18H2,1-3H3
InChIKeyOBRDZLSCPMPTFJ-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90370102) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID90370102
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(-c3ccccc3CO)cc1)C1CC1)C2
InChIInChI=1S/C29H33N3O4/c1-29(2,3)36-28(35)31-17-22-16-24(14-15-26(22)30-31)32(23-12-13-23)27(34)20-10-8-19(9-11-20)25-7-5-4-6-21(25)18-33/h4-11,17,23-24,33H,12-16,18H2,1-3H3
InChIKeyOBRDZLSCPMPTFJ-UHFFFAOYSA-N
XLogP4.99
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90370102) is tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(-c3ccccc3CO)cc1)C1CC1)C2.
What is the InChIKey of tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is OBRDZLSCPMPTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-29(2,3)36-28(35)31-17-22-16-24(14-15-26(22)30-31)32(23-12-13-23)27(34)20-10-8-19(9-11-20)25-7-5-4-6-21(25)18-33/h4-11,17,23-24,33H,12-16,18H2,1-3H3.
What are the key properties of tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90370102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).