ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate

C23H25N5O2 — CID 155683644

IUPACethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC3(CN(Cc4ccnc5ccccc45)C3)C2)nc1
InChIInChI=1S/C23H25N5O2/c1-2-30-21(29)18-11-25-22(26-12-18)28-10-8-23(16-28)14-27(15-23)13-17-7-9-24-20-6-4-3-5-19(17)20/h3-7,9,11-12H,2,8,10,13-16H2,1H3
InChIKeyOSNOZFIXLYMRPM-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate

ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate (PubChem CID 155683644) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
PubChem CID155683644
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nameethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC3(CN(Cc4ccnc5ccccc45)C3)C2)nc1
InChIInChI=1S/C23H25N5O2/c1-2-30-21(29)18-11-25-22(26-12-18)28-10-8-23(16-28)14-27(15-23)13-17-7-9-24-20-6-4-3-5-19(17)20/h3-7,9,11-12H,2,8,10,13-16H2,1H3
InChIKeyOSNOZFIXLYMRPM-UHFFFAOYSA-N
XLogP2.91
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
CID 155683612
ethyl 1-(cyclopropylmethyl)-5-(quinolin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26224136
ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 170606050
ethyl 1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26223058
N-hydroxy-2-[2-[(1-methylindol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide
CID 162666012
ethyl 1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
CID 79232010
2-[2-(furan-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide
CID 166625654
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-[2-oxo-3-(quinolin-5-ylmethyl)imidazolidin-1-yl]benzoate
CID 141319039
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethyl 2-(quinolin-4-ylmethylamino)acetate
CID 55251513
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate (CID 155683644) is ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC3(CN(Cc4ccnc5ccccc45)C3)C2)nc1.
What is the InChIKey of ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate?
The InChIKey is OSNOZFIXLYMRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-30-21(29)18-11-25-22(26-12-18)28-10-8-23(16-28)14-27(15-23)13-17-7-9-24-20-6-4-3-5-19(17)20/h3-7,9,11-12H,2,8,10,13-16H2,1H3.
What are the key properties of ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate?
ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 155683644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).