1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone

C23H22N8O2 — CID 123566702

IUPAC1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(O)CC1c1nc(-c2ccc(Cn3nccn3)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C23H22N8O2/c1-14(32)29-13-17(33)10-19(29)23-28-21(20-11-25-22-18(31(20)23)6-7-24-22)16-4-2-15(3-5-16)12-30-26-8-9-27-30/h2-9,11,17,19,24,33H,10,12-13H2,1H3
InChIKeySKKLPEMSRSOGFJ-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.17
Rot. Bonds4

About 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone

1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone (PubChem CID 123566702) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
PubChem CID123566702
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(O)CC1c1nc(-c2ccc(Cn3nccn3)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C23H22N8O2/c1-14(32)29-13-17(33)10-19(29)23-28-21(20-11-25-22-18(31(20)23)6-7-24-22)16-4-2-15(3-5-16)12-30-26-8-9-27-30/h2-9,11,17,19,24,33H,10,12-13H2,1H3
InChIKeySKKLPEMSRSOGFJ-UHFFFAOYSA-N
XLogP2.17
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

rel-(3R,4R)-1-[(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]-3-pyrrolidinol
CID 46939411
US11098041, Example 55
CID 121249709
N-[3-[7-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-methylindol-5-yl]acetamide
CID 162643078
(3S)-1-[[1-[2-(1-methylindol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 162649372
(3R)-1-[[1-[2-(1-methylindol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 162662807
(3R)-1-[[3-methyl-1-[2-(1-methylindol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 162671898
2-hydroxy-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide
CID 45267192
N-[(3R)-1-[3-(1H-indol-6-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217342
(3R)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-3-ol
CID 136491521
(3S)-1-[[3-methyl-1-[2-(1-methylindol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 162658898
(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethyl)-4-propan-2-ylimidazolidin-2-one
CID 67034374
(4S)-1-(3-hydroxypropyl)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-ylimidazolidin-2-one
CID 67034467

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone (CID 123566702) is 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC(O)CC1c1nc(-c2ccc(Cn3nccn3)cc2)c2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is SKKLPEMSRSOGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-14(32)29-13-17(33)10-19(29)23-28-21(20-11-25-22-18(31(20)23)6-7-24-22)16-4-2-15(3-5-16)12-30-26-8-9-27-30/h2-9,11,17,19,24,33H,10,12-13H2,1H3.
What are the key properties of 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 442.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123566702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).