(E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide

C25H19N9O2 — CID 166178120

IUPAC(E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESNc1nc2c(cnn2/C(=C/c2ccccc2)C(=O)NCc2ccncc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H19N9O2/c26-25-31-23-18(22-30-21(32-34(22)25)20-7-4-12-36-20)15-29-33(23)19(13-16-5-2-1-3-6-16)24(35)28-14-17-8-10-27-11-9-17/h1-13,15H,14H2,(H2,26,31)(H,28,35)/b19-13+
InChIKeyCRWGNCDFQDOQAF-CPNJWEJPSA-N
MW477.49 g/mol
LogP3.03
Rot. Bonds6

About (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 166178120) has the molecular formula C25H19N9O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID166178120
Molecular FormulaC25H19N9O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name(E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESNc1nc2c(cnn2/C(=C/c2ccccc2)C(=O)NCc2ccncc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H19N9O2/c26-25-31-23-18(22-30-21(32-34(22)25)20-7-4-12-36-20)15-29-33(23)19(13-16-5-2-1-3-6-16)24(35)28-14-17-8-10-27-11-9-17/h1-13,15H,14H2,(H2,26,31)(H,28,35)/b19-13+
InChIKeyCRWGNCDFQDOQAF-CPNJWEJPSA-N
XLogP3.03
TPSA142.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 166178120) is (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide is Nc1nc2c(cnn2/C(=C/c2ccccc2)C(=O)NCc2ccncc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is CRWGNCDFQDOQAF-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H19N9O2/c26-25-31-23-18(22-30-21(32-34(22)25)20-7-4-12-36-20)15-29-33(23)19(13-16-5-2-1-3-6-16)24(35)28-14-17-8-10-27-11-9-17/h1-13,15H,14H2,(H2,26,31)(H,28,35)/b19-13+.
What are the key properties of (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 477.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 166178120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).