7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

C26H28N8O3S — CID 172854321

IUPAC7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESNc1nc2c(sc(=O)n2CCN2CCC(c3ccc(OC4CNC4)cc3)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H28N8O3S/c27-25-30-23-21(24-29-22(31-34(24)25)20-2-1-13-36-20)38-26(35)33(23)12-11-32-9-7-17(8-10-32)16-3-5-18(6-4-16)37-19-14-28-15-19/h1-6,13,17,19,28H,7-12,14-15H2,(H2,27,30)
InChIKeyYMJXDUWWGFXLTI-UHFFFAOYSA-N
MW532.63 g/mol
LogP2.57
Rot. Bonds7

About 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (PubChem CID 172854321) has the molecular formula C26H28N8O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

Molecular Properties

Compound Name7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
PubChem CID172854321
Molecular FormulaC26H28N8O3S
Molecular Weight532.63 g/mol
Exact Mass532.20
IUPAC Name7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESNc1nc2c(sc(=O)n2CCN2CCC(c3ccc(OC4CNC4)cc3)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H28N8O3S/c27-25-30-23-21(24-29-22(31-34(24)25)20-2-1-13-36-20)38-26(35)33(23)12-11-32-9-7-17(8-10-32)16-3-5-18(6-4-16)37-19-14-28-15-19/h1-6,13,17,19,28H,7-12,14-15H2,(H2,27,30)
InChIKeyYMJXDUWWGFXLTI-UHFFFAOYSA-N
XLogP2.57
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one with MolForge

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Related Compounds

7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 172774659
7-amino-10-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one;hydrochloride
CID 139465535
7-amino-10-[2-[4-[2-fluoro-4-(thian-4-yloxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 146510333
7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 172744700
7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one;hydrochloride
CID 139465528
7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 151983863
7-amino-10-[2-[4-[2-fluoro-4-(2-piperazin-1-ylethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 139465499
7-amino-10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 172801420
7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 166802537
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal
CID 167074277
7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 135346795
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-[2-(methylamino)ethyl]acetamide
CID 135346623

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The IUPAC name of 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (CID 172854321) is 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.
What is the SMILES notation for 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The canonical SMILES for 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is Nc1nc2c(sc(=O)n2CCN2CCC(c3ccc(OC4CNC4)cc3)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The InChIKey is YMJXDUWWGFXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3S/c27-25-30-23-21(24-29-22(31-34(24)25)20-2-1-13-36-20)38-26(35)33(23)12-11-32-9-7-17(8-10-32)16-3-5-18(6-4-16)37-19-14-28-15-19/h1-6,13,17,19,28H,7-12,14-15H2,(H2,27,30).
What are the key properties of 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one has a molecular weight of 532.63 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is sourced from PubChem (CID 172854321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).