3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one

C25H28N4O3S — CID 123841617

IUPAC3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cnc2c(c1)CN1CCOCC1C(O)N2)N1CC2C=C(c3ccsc3)CC2C1
InChIInChI=1S/C25H28N4O3S/c30-23(29-11-19-8-18(9-20(19)12-29)17-3-6-33-15-17)2-1-16-7-21-13-28-4-5-32-14-22(28)25(31)27-24(21)26-10-16/h1-3,6-8,10,15,19-20,22,25,31H,4-5,9,11-14H2,(H,26,27)
InChIKeyDASFWXPTPZEPPE-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.66
Rot. Bonds3

About 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one

3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one (PubChem CID 123841617) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one
PubChem CID123841617
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cnc2c(c1)CN1CCOCC1C(O)N2)N1CC2C=C(c3ccsc3)CC2C1
InChIInChI=1S/C25H28N4O3S/c30-23(29-11-19-8-18(9-20(19)12-29)17-3-6-33-15-17)2-1-16-7-21-13-28-4-5-32-14-22(28)25(31)27-24(21)26-10-16/h1-3,6-8,10,15,19-20,22,25,31H,4-5,9,11-14H2,(H,26,27)
InChIKeyDASFWXPTPZEPPE-UHFFFAOYSA-N
XLogP2.66
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one with MolForge

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Related Compounds

6-[3-[(3aS,6aR)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123634295
5-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-13-thia-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one
CID 123697344
S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate
CID 129173039
7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123884809
6-[3-oxo-3-(5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056637
7-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123256089
6-[(E)-3-oxo-3-(5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262323
7-[3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one
CID 123631362
6-[(E)-3-[5-(4-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262119
6-[(E)-3-[(6aR)-5-(furan-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 129015191
7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
CID 123589300
6-[3-[5-(2-fluorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056696

Frequently Asked Questions

What is the IUPAC name of 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one (CID 123841617) is 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one is O=C(C=Cc1cnc2c(c1)CN1CCOCC1C(O)N2)N1CC2C=C(c3ccsc3)CC2C1.
What is the InChIKey of 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is DASFWXPTPZEPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-23(29-11-19-8-18(9-20(19)12-29)17-3-6-33-15-17)2-1-16-7-21-13-28-4-5-32-14-22(28)25(31)27-24(21)26-10-16/h1-3,6-8,10,15,19-20,22,25,31H,4-5,9,11-14H2,(H,26,27).
What are the key properties of 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one?
3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 464.59 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-hydroxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-1-(5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 123841617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).