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

C23H31N5O3 — CID 124911069

IUPAC(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]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)NCCCN1CCCC1=O)[C@@]1(C2)NC(=O)c2cccnc2N1
InChIInChI=1S/C23H31N5O3/c1-22-8-7-15(23(14-22)26-19-16(20(30)27-23)5-2-9-24-19)13-17(22)21(31)25-10-4-12-28-11-3-6-18(28)29/h2,5,9,15,17H,3-4,6-8,10-14H2,1H3,(H,24,26)(H,25,31)(H,27,30)/t15-,17+,22-,23+/m0/s1
InChIKeyHOAPDDJDVGCSKP-OULKIGNDSA-N
MW425.53 g/mol
LogP1.89
Rot. Bonds5

About (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124911069) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124911069
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]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)NCCCN1CCCC1=O)[C@@]1(C2)NC(=O)c2cccnc2N1
InChIInChI=1S/C23H31N5O3/c1-22-8-7-15(23(14-22)26-19-16(20(30)27-23)5-2-9-24-19)13-17(22)21(31)25-10-4-12-28-11-3-6-18(28)29/h2,5,9,15,17H,3-4,6-8,10-14H2,1H3,(H,24,26)(H,25,31)(H,27,30)/t15-,17+,22-,23+/m0/s1
InChIKeyHOAPDDJDVGCSKP-OULKIGNDSA-N
XLogP1.89
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

(1'R,2S,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95803336
(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
(1'R,2S,2'S,4'R)-N-(2-hydroxyethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793858
(1'R,2S,2'S,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793875
(1'S,2S,2'R,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124944917
(1'S,2S,2'S,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057960
(1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057959
(1'S,2S,2'R,4'R)-1'-methyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124996486
(1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911044
(1'R,2S,2'S,4'S)-1'-methyl-4-oxo-N-propan-2-ylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057921
(1'R,2S,2'R,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793453
(1'R,2S,2'S,4'R)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793861

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124911069) is (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]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)NCCCN1CCCC1=O)[C@@]1(C2)NC(=O)c2cccnc2N1.
What is the InChIKey of (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is HOAPDDJDVGCSKP-OULKIGNDSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-22-8-7-15(23(14-22)26-19-16(20(30)27-23)5-2-9-24-19)13-17(22)21(31)25-10-4-12-28-11-3-6-18(28)29/h2,5,9,15,17H,3-4,6-8,10-14H2,1H3,(H,24,26)(H,25,31)(H,27,30)/t15-,17+,22-,23+/m0/s1.
What are the key properties of (1'S,2R,2'S,4'S)-1'-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.89, 5 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-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124911069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).