4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid

C25H16N2O3 — CID 173415619

IUPAC4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccnc2c1ccc1c3cc4ccccc4cc3ccc12
InChIInChI=1S/C25H16N2O3/c28-23(9-10-24(29)30)27-22-11-12-26-25-19-6-5-17-13-15-3-1-2-4-16(15)14-21(17)18(19)7-8-20(22)25/h1-14H,(H,29,30)(H,26,27,28)
InChIKeyYFSLVJVXKIOPFZ-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.27
Rot. Bonds3

About 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid

4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid (PubChem CID 173415619) has the molecular formula C25H16N2O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid
PubChem CID173415619
Molecular FormulaC25H16N2O3
Molecular Weight392.41 g/mol
Exact Mass392.12
IUPAC Name4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccnc2c1ccc1c3cc4ccccc4cc3ccc12
InChIInChI=1S/C25H16N2O3/c28-23(9-10-24(29)30)27-22-11-12-26-25-19-6-5-17-13-15-3-1-2-4-16(15)14-21(17)18(19)7-8-20(22)25/h1-14H,(H,29,30)(H,26,27,28)
InChIKeyYFSLVJVXKIOPFZ-UHFFFAOYSA-N
XLogP5.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid (CID 173415619) is 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccnc2c1ccc1c3cc4ccccc4cc3ccc12.
What is the InChIKey of 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is YFSLVJVXKIOPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O3/c28-23(9-10-24(29)30)27-22-11-12-26-25-19-6-5-17-13-15-3-1-2-4-16(15)14-21(17)18(19)7-8-20(22)25/h1-14H,(H,29,30)(H,26,27,28).
What are the key properties of 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid?
4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 392.41 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-19-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 173415619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).