17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C33H33N3O2 — CID 58753123

IUPAC17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCCN1CC2CCN(c3ccccc3)C2C1
InChIInChI=1S/C33H33N3O2/c37-32-30-28-23-11-4-5-12-24(23)29(26-14-7-6-13-25(26)28)31(30)33(38)36(32)17-8-16-34-19-21-15-18-35(27(21)20-34)22-9-2-1-3-10-22/h1-7,9-14,21,27-31H,8,15-20H2
InChIKeyZSUOBZOEVOFWLB-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.48
Rot. Bonds5

About 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 58753123) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID58753123
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC Name17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCCN1CC2CCN(c3ccccc3)C2C1
InChIInChI=1S/C33H33N3O2/c37-32-30-28-23-11-4-5-12-24(23)29(26-14-7-6-13-25(26)28)31(30)33(38)36(32)17-8-16-34-19-21-15-18-35(27(21)20-34)22-9-2-1-3-10-22/h1-7,9-14,21,27-31H,8,15-20H2
InChIKeyZSUOBZOEVOFWLB-UHFFFAOYSA-N
XLogP4.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 58753123) is 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCCN1CC2CCN(c3ccccc3)C2C1.
What is the InChIKey of 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is ZSUOBZOEVOFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2/c37-32-30-28-23-11-4-5-12-24(23)29(26-14-7-6-13-25(26)28)31(30)33(38)36(32)17-8-16-34-19-21-15-18-35(27(21)20-34)22-9-2-1-3-10-22/h1-7,9-14,21,27-31H,8,15-20H2.
What are the key properties of 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 503.65 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 58753123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).