(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

C22H26N4O3 — CID 95803336

IUPAC(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
SMILESCc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@]2(C)C[C@]32NC(=O)c3cccnc3N2)o1
InChIInChI=1S/C22H26N4O3/c1-13-5-6-15(29-13)11-24-20(28)17-10-14-7-8-21(17,2)12-22(14)25-18-16(19(27)26-22)4-3-9-23-18/h3-6,9,14,17H,7-8,10-12H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/t14-,17-,21-,22+/m1/s1
InChIKeyOJUWJIOYUHTATG-YFNREYABSA-N
MW394.48 g/mol
LogP2.98
Rot. Bonds3

About (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

(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 (PubChem CID 95803336) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95803336
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(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
SMILESCc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@]2(C)C[C@]32NC(=O)c3cccnc3N2)o1
InChIInChI=1S/C22H26N4O3/c1-13-5-6-15(29-13)11-24-20(28)17-10-14-7-8-21(17,2)12-22(14)25-18-16(19(27)26-22)4-3-9-23-18/h3-6,9,14,17H,7-8,10-12H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/t14-,17-,21-,22+/m1/s1
InChIKeyOJUWJIOYUHTATG-YFNREYABSA-N
XLogP2.98
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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'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'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
(1'S,2R,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124944066
(1'S,2S,2'R,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124962348
(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124911534
(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058014
(1'S,2S,2'S,4'S)-1'-methyl-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800470
(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069374
(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'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'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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@]2(C)C[C@]32NC(=O)c3cccnc3N2)o1.
What is the InChIKey of (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?
The InChIKey is OJUWJIOYUHTATG-YFNREYABSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13-5-6-15(29-13)11-24-20(28)17-10-14-7-8-21(17,2)12-22(14)25-18-16(19(27)26-22)4-3-9-23-18/h3-6,9,14,17H,7-8,10-12H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/t14-,17-,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95803336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).