8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide

C22H29N5O2S — CID 131671177

IUPAC8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide
SMILESCC(C)NC(=O)N1CCC2(CCn3c2nc2c(c3=O)CN(Cc3cccs3)CC2)C1
InChIInChI=1S/C22H29N5O2S/c1-15(2)23-21(29)26-9-6-22(14-26)7-10-27-19(28)17-13-25(12-16-4-3-11-30-16)8-5-18(17)24-20(22)27/h3-4,11,15H,5-10,12-14H2,1-2H3,(H,23,29)
InChIKeyKZJVKKJMXIGRBH-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.33
Rot. Bonds3

About 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide

8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 131671177) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide
PubChem CID131671177
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide
SMILESCC(C)NC(=O)N1CCC2(CCn3c2nc2c(c3=O)CN(Cc3cccs3)CC2)C1
InChIInChI=1S/C22H29N5O2S/c1-15(2)23-21(29)26-9-6-22(14-26)7-10-27-19(28)17-13-25(12-16-4-3-11-30-16)8-5-18(17)24-20(22)27/h3-4,11,15H,5-10,12-14H2,1-2H3,(H,23,29)
InChIKeyKZJVKKJMXIGRBH-UHFFFAOYSA-N
XLogP2.33
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155859324
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892056
2-[1-(2-methylbutanoyl)piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796206
2-(6-benzyl-4-oxo-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 53143483
1'-(cyclopropylmethyl)-11-(furan-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one
CID 131671171
3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide
CID 131671163
3-(4-methoxyphenyl)-1'-(2-thiophen-2-ylacetyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
CID 131672222
1'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131672500
2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891310
N-pentan-3-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 134001749
3-(1-methylimidazol-2-yl)-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one
CID 131669675

Frequently Asked Questions

What is the IUPAC name of 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide (CID 131671177) is 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide is CC(C)NC(=O)N1CCC2(CCn3c2nc2c(c3=O)CN(Cc3cccs3)CC2)C1.
What is the InChIKey of 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is KZJVKKJMXIGRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15(2)23-21(29)26-9-6-22(14-26)7-10-27-19(28)17-13-25(12-16-4-3-11-30-16)8-5-18(17)24-20(22)27/h3-4,11,15H,5-10,12-14H2,1-2H3,(H,23,29).
What are the key properties of 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide?
8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-N-propan-2-yl-11-(thiophen-2-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 131671177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).