tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C35H45N3O6 — CID 166492046

IUPACtert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)c1ccccc1C1CN(C(=O)c2cccc3c2OCCO3)CC(=O)N1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C35H45N3O6/c1-23(2)25-9-6-7-10-26(25)28-21-37(32(40)27-11-8-12-29-31(27)43-18-17-42-29)22-30(39)38(28)24-19-35(20-24)13-15-36(16-14-35)33(41)44-34(3,4)5/h6-12,23-24,28H,13-22H2,1-5H3
InChIKeyVGBVUNHFSZQVDB-UHFFFAOYSA-N
MW603.76 g/mol
LogP5.79
Rot. Bonds4

About tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 166492046) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID166492046
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Nametert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)c1ccccc1C1CN(C(=O)c2cccc3c2OCCO3)CC(=O)N1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C35H45N3O6/c1-23(2)25-9-6-7-10-26(25)28-21-37(32(40)27-11-8-12-29-31(27)43-18-17-42-29)22-30(39)38(28)24-19-35(20-24)13-15-36(16-14-35)33(41)44-34(3,4)5/h6-12,23-24,28H,13-22H2,1-5H3
InChIKeyVGBVUNHFSZQVDB-UHFFFAOYSA-N
XLogP5.79
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166492119
tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166491900
tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166491953
tert-butyl N-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]carbamate
CID 95178815
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258529
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 70648231
tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 139526076
tert-butyl 4-(2-hydroxypropylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 167859998
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 166492046) is tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)c1ccccc1C1CN(C(=O)c2cccc3c2OCCO3)CC(=O)N1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is VGBVUNHFSZQVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-23(2)25-9-6-7-10-26(25)28-21-37(32(40)27-11-8-12-29-31(27)43-18-17-42-29)22-30(39)38(28)24-19-35(20-24)13-15-36(16-14-35)33(41)44-34(3,4)5/h6-12,23-24,28H,13-22H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 603.76 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 166492046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).