tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate

C23H31N5O3 — CID 167820413

IUPACtert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)C1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)31-22(30)25-17-14-27(15-17)21(29)26-19-10-7-11-20-18(19)12-24-28(20)13-16-8-5-4-6-9-16/h4-6,8-9,12,17,19H,7,10-11,13-15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyHNANVCCBICJDQA-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate (PubChem CID 167820413) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate
PubChem CID167820413
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nametert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)C1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)31-22(30)25-17-14-27(15-17)21(29)26-19-10-7-11-20-18(19)12-24-28(20)13-16-8-5-4-6-9-16/h4-6,8-9,12,17,19H,7,10-11,13-15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyHNANVCCBICJDQA-UHFFFAOYSA-N
XLogP3.23
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate with MolForge

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Related Compounds

N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
1-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methylphenyl)urea
CID 51939747
1-benzyl-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropane-1-carboxamide
CID 167862011
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110892499
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-chloro-1-propan-2-ylpyrazole-4-carboxamide
CID 167848496
3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 166180370
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
CID 167830345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate (CID 167820413) is tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate?
The InChIKey is HNANVCCBICJDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-23(2,3)31-22(30)25-17-14-27(15-17)21(29)26-19-10-7-11-20-18(19)12-24-28(20)13-16-8-5-4-6-9-16/h4-6,8-9,12,17,19H,7,10-11,13-15H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 167820413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).