5-[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-2,10-dione

C27H27N5O3 — CID 123569353

IUPAC5-[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-2,10-dione
SMILESO=C1Nc2ncc(C=CC(=O)N3CC4C=C(c5ccccc5)CC4C3)cc2C(=O)N2CCNCC12
InChIInChI=1S/C27H27N5O3/c33-24(31-15-20-11-19(12-21(20)16-31)18-4-2-1-3-5-18)7-6-17-10-22-25(29-13-17)30-26(34)23-14-28-8-9-32(23)27(22)35/h1-7,10-11,13,20-21,23,28H,8-9,12,14-16H2,(H,29,30,34)
InChIKeyMGGKYOPGGVJMIA-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.02
Rot. Bonds3

About 5-[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-2,10-dione

5-[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-2,10-dione (PubChem CID 123569353) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 5-[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-2,10-dione.

Molecular Properties

Compound Name5-[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-2,10-dione
PubChem CID123569353
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name5-[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-2,10-dione
SMILESO=C1Nc2ncc(C=CC(=O)N3CC4C=C(c5ccccc5)CC4C3)cc2C(=O)N2CCNCC12
InChIInChI=1S/C27H27N5O3/c33-24(31-15-20-11-19(12-21(20)16-31)18-4-2-1-3-5-18)7-6-17-10-22-25(29-13-17)30-26(34)23-14-28-8-9-32(23)27(22)35/h1-7,10-11,13,20-21,23,28H,8-9,12,14-16H2,(H,29,30,34)
InChIKeyMGGKYOPGGVJMIA-UHFFFAOYSA-N
XLogP2.02
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[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-2,10-dione?
The IUPAC name of 5-[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-2,10-dione (CID 123569353) is 5-[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-2,10-dione.
What is the SMILES notation for 5-[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-2,10-dione?
The canonical SMILES for 5-[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-2,10-dione is O=C1Nc2ncc(C=CC(=O)N3CC4C=C(c5ccccc5)CC4C3)cc2C(=O)N2CCNCC12.
What is the InChIKey of 5-[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-2,10-dione?
The InChIKey is MGGKYOPGGVJMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-24(31-15-20-11-19(12-21(20)16-31)18-4-2-1-3-5-18)7-6-17-10-22-25(29-13-17)30-26(34)23-14-28-8-9-32(23)27(22)35/h1-7,10-11,13,20-21,23,28H,8-9,12,14-16H2,(H,29,30,34).
What are the key properties of 5-[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-2,10-dione?
5-[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-2,10-dione has a molecular weight of 469.55 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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-2,10-dione is sourced from PubChem (CID 123569353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).