tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C26H29ClN4O4 — CID 170351187

IUPACtert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCOCOc1ccccc1-c1cc2c(Cl)cc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cc2nn1
InChIInChI=1S/C26H29ClN4O4/c1-25(2,3)35-24(32)31-14-26(15-31)12-30(13-26)17-9-20(27)19-11-22(29-28-21(19)10-17)18-7-5-6-8-23(18)34-16-33-4/h5-11H,12-16H2,1-4H3
InChIKeySITSQOUTTVLRLF-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 170351187) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID170351187
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Nametert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCOCOc1ccccc1-c1cc2c(Cl)cc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cc2nn1
InChIInChI=1S/C26H29ClN4O4/c1-25(2,3)35-24(32)31-14-26(15-31)12-30(13-26)17-9-20(27)19-11-22(29-28-21(19)10-17)18-7-5-6-8-23(18)34-16-33-4/h5-11H,12-16H2,1-4H3
InChIKeySITSQOUTTVLRLF-UHFFFAOYSA-N
XLogP4.99
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[6-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170351235
tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170351405
3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 176886152
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3-fluoropyrazol-1-yl]piperidine-1-carboxylate
CID 170625844
tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
CID 170624642
tert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 166458517
tert-butyl (4S)-4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate
CID 177116141
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 162386980
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170624623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 170351187) is tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is COCOc1ccccc1-c1cc2c(Cl)cc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cc2nn1.
What is the InChIKey of tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is SITSQOUTTVLRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-25(2,3)35-24(32)31-14-26(15-31)12-30(13-26)17-9-20(27)19-11-22(29-28-21(19)10-17)18-7-5-6-8-23(18)34-16-33-4/h5-11H,12-16H2,1-4H3.
What are the key properties of tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 497.00 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170351187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).