(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C21H24N4O2S — CID 124911847

IUPAC(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@@]12CC[C@@H](C[C@@H]1C(=O)NCc1cccs1)[C@@]1(C2)NC(=O)c2cccnc2N1
InChIInChI=1S/C21H24N4O2S/c1-20-7-6-13(10-16(20)19(27)23-11-14-4-3-9-28-14)21(12-20)24-17-15(18(26)25-21)5-2-8-22-17/h2-5,8-9,13,16H,6-7,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t13-,16+,20-,21+/m0/s1
InChIKeyVECUBBRPFNSCKN-MWYMOKJQSA-N
MW396.52 g/mol
LogP3.14
Rot. Bonds3

About (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124911847) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124911847
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@@]12CC[C@@H](C[C@@H]1C(=O)NCc1cccs1)[C@@]1(C2)NC(=O)c2cccnc2N1
InChIInChI=1S/C21H24N4O2S/c1-20-7-6-13(10-16(20)19(27)23-11-14-4-3-9-28-14)21(12-20)24-17-15(18(26)25-21)5-2-8-22-17/h2-5,8-9,13,16H,6-7,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t13-,16+,20-,21+/m0/s1
InChIKeyVECUBBRPFNSCKN-MWYMOKJQSA-N
XLogP3.14
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124911847) is (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C[C@@]12CC[C@@H](C[C@@H]1C(=O)NCc1cccs1)[C@@]1(C2)NC(=O)c2cccnc2N1.
What is the InChIKey of (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is VECUBBRPFNSCKN-MWYMOKJQSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-20-7-6-13(10-16(20)19(27)23-11-14-4-3-9-28-14)21(12-20)24-17-15(18(26)25-21)5-2-8-22-17/h2-5,8-9,13,16H,6-7,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t13-,16+,20-,21+/m0/s1.
What are the key properties of (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-(thiophen-2-ylmethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124911847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).