13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one

C20H21N3O2S — CID 135856926

IUPAC13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one
SMILESO=c1[nH]c(CN2CCCC(O)C2)nc2c3c(sc12)-c1ccccc1CC3
InChIInChI=1S/C20H21N3O2S/c24-13-5-3-9-23(10-13)11-16-21-17-15-8-7-12-4-1-2-6-14(12)18(15)26-19(17)20(25)22-16/h1-2,4,6,13,24H,3,5,7-11H2,(H,21,22,25)
InChIKeyYEGAHIBQDLMKMH-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.71
Rot. Bonds2

About 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one

13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one (PubChem CID 135856926) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one.

Molecular Properties

Compound Name13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one
PubChem CID135856926
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one
SMILESO=c1[nH]c(CN2CCCC(O)C2)nc2c3c(sc12)-c1ccccc1CC3
InChIInChI=1S/C20H21N3O2S/c24-13-5-3-9-23(10-13)11-16-21-17-15-8-7-12-4-1-2-6-14(12)18(15)26-19(17)20(25)22-16/h1-2,4,6,13,24H,3,5,7-11H2,(H,21,22,25)
InChIKeyYEGAHIBQDLMKMH-UHFFFAOYSA-N
XLogP2.71
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one with MolForge

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Related Compounds

2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-quinoxalin-2-one
CID 78963602
8-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 143831045
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882477
13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 136674639
2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55351337
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259
2-[2-[(3-hydroxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462681
2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
CID 171102066
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263

Frequently Asked Questions

What is the IUPAC name of 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one?
The IUPAC name of 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one (CID 135856926) is 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one.
What is the SMILES notation for 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one?
The canonical SMILES for 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one is O=c1[nH]c(CN2CCCC(O)C2)nc2c3c(sc12)-c1ccccc1CC3.
What is the InChIKey of 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one?
The InChIKey is YEGAHIBQDLMKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-13-5-3-9-23(10-13)11-16-21-17-15-8-7-12-4-1-2-6-14(12)18(15)26-19(17)20(25)22-16/h1-2,4,6,13,24H,3,5,7-11H2,(H,21,22,25).
What are the key properties of 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one?
13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one has a molecular weight of 367.47 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(3-hydroxypiperidin-1-yl)methyl]-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12-hexaen-15-one is sourced from PubChem (CID 135856926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).