[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

C20H29N3O3 — CID 78278809

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)C1NNC2CCCCC21
InChIInChI=1S/C20H29N3O3/c1-14(2)23(12-15-8-4-3-5-9-15)18(24)13-26-20(25)19-16-10-6-7-11-17(16)21-22-19/h3-5,8-9,14,16-17,19,21-22H,6-7,10-13H2,1-2H3
InChIKeyRXSZIXHBCQRPMT-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.00
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (PubChem CID 78278809) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
PubChem CID78278809
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)C1NNC2CCCCC21
InChIInChI=1S/C20H29N3O3/c1-14(2)23(12-15-8-4-3-5-9-15)18(24)13-26-20(25)19-16-10-6-7-11-17(16)21-22-19/h3-5,8-9,14,16-17,19,21-22H,6-7,10-13H2,1-2H3
InChIKeyRXSZIXHBCQRPMT-UHFFFAOYSA-N
XLogP2.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate with MolForge

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Related Compounds

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638836
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277099
N-benzyl-3-piperidin-2-yl-N-propan-2-ylpropanamide
CID 62212408
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2483388
2-amino-N-benzyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 64818125
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2630730
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203691
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 46685091
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
N-benzyl-2-[2-(1-hydroxyethyl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 111106959
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 42968173
N-benzyl-2-(2-ethylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503471

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (CID 78278809) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1NNC2CCCCC21.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The InChIKey is RXSZIXHBCQRPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14(2)23(12-15-8-4-3-5-9-15)18(24)13-26-20(25)19-16-10-6-7-11-17(16)21-22-19/h3-5,8-9,14,16-17,19,21-22H,6-7,10-13H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 78278809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).