ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate

C23H25N5O2 — CID 155683612

IUPACethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC3(CN(Cc4cccc5ccncc45)C3)C2)nc1
InChIInChI=1S/C23H25N5O2/c1-2-30-21(29)19-10-25-22(26-11-19)28-9-7-23(16-28)14-27(15-23)13-18-5-3-4-17-6-8-24-12-20(17)18/h3-6,8,10-12H,2,7,9,13-16H2,1H3
InChIKeyUUZUDIKRMBWHAL-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate

ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate (PubChem CID 155683612) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
PubChem CID155683612
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nameethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC3(CN(Cc4cccc5ccncc45)C3)C2)nc1
InChIInChI=1S/C23H25N5O2/c1-2-30-21(29)19-10-25-22(26-11-19)28-9-7-23(16-28)14-27(15-23)13-18-5-3-4-17-6-8-24-12-20(17)18/h3-6,8,10-12H,2,7,9,13-16H2,1H3
InChIKeyUUZUDIKRMBWHAL-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-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
CID 155683644
ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 170606050
N-hydroxy-2-[2-(isoquinolin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide
CID 162648420
ethyl 8-hydroxyisoquinoline-6-carboxylate
CID 137117771
2-[2-(furan-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide
CID 166625654
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
N-hydroxy-2-[2-[(1-methylindol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide
CID 162666012
[2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyrazin-2-ylmethanone
CID 3233419
2-[(5S)-2-(5-ethylpyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-9-yl]-N,N-dimethylacetamide
CID 97482395
8-[(6-methyl-2-pyridinyl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97449503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate (CID 155683612) is ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC3(CN(Cc4cccc5ccncc45)C3)C2)nc1.
What is the InChIKey of ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate?
The InChIKey is UUZUDIKRMBWHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-30-21(29)19-10-25-22(26-11-19)28-9-7-23(16-28)14-27(15-23)13-18-5-3-4-17-6-8-24-12-20(17)18/h3-6,8,10-12H,2,7,9,13-16H2,1H3.
What are the key properties of ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate?
ethyl 2-[2-(isoquinolin-8-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-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 155683612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).