(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-3-ylmethyl)prop-2-enamide

C25H19N9O2 — CID 166178121

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-3-ylmethyl)prop-2-enamide
SMILESNc1nc2c(cnn2/C(=C/c2ccccc2)C(=O)NCc2cccnc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H19N9O2/c26-25-31-23-18(22-30-21(32-34(22)25)20-9-5-11-36-20)15-29-33(23)19(12-16-6-2-1-3-7-16)24(35)28-14-17-8-4-10-27-13-17/h1-13,15H,14H2,(H2,26,31)(H,28,35)/b19-12+
InChIKeyHQBNHLIEHTUNQM-XDHOZWIPSA-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-3-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-3-ylmethyl)prop-2-enamide (PubChem CID 166178121) 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-3-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-3-ylmethyl)prop-2-enamide
PubChem CID166178121
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-3-ylmethyl)prop-2-enamide
SMILESNc1nc2c(cnn2/C(=C/c2ccccc2)C(=O)NCc2cccnc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H19N9O2/c26-25-31-23-18(22-30-21(32-34(22)25)20-9-5-11-36-20)15-29-33(23)19(12-16-6-2-1-3-7-16)24(35)28-14-17-8-4-10-27-13-17/h1-13,15H,14H2,(H2,26,31)(H,28,35)/b19-12+
InChIKeyHQBNHLIEHTUNQM-XDHOZWIPSA-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-3-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 157022609
4-(furan-2-yl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-amine
CID 14458845
[3-(furan-2-yl)-5-(pyridin-3-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 53491871
(2S)-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]-N-methyl-2-phenylacetamide
CID 146186369
(2R)-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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
CID 151426026
2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031894
(2R)-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]-N-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide
CID 150672752
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]-N-[(2-ethoxyphenyl)methyl]-2-phenylacetamide
CID 166178117
N-[1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 675144
10-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10126504
2-[4-[3-[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]propyl]phenoxy]acetic acid
CID 11015572
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]-2-(3,4-difluorophenyl)acetic acid
CID 146327676

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-3-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-3-ylmethyl)prop-2-enamide (CID 166178121) 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-3-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-3-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-3-ylmethyl)prop-2-enamide is Nc1nc2c(cnn2/C(=C/c2ccccc2)C(=O)NCc2cccnc2)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-3-ylmethyl)prop-2-enamide?
The InChIKey is HQBNHLIEHTUNQM-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H19N9O2/c26-25-31-23-18(22-30-21(32-34(22)25)20-9-5-11-36-20)15-29-33(23)19(12-16-6-2-1-3-7-16)24(35)28-14-17-8-4-10-27-13-17/h1-13,15H,14H2,(H2,26,31)(H,28,35)/b19-12+.
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-3-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-3-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-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 166178121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).