(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]-2-phenyl-N-(2-phenylethyl)acetamide

C26H22N8O2 — CID 146190268

IUPAC(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]-2-phenyl-N-(2-phenylethyl)acetamide
SMILESNc1nc2c(cnn2[C@H](C(=O)NCCc2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H22N8O2/c27-26-31-24-19(23-30-22(32-34(23)26)20-12-7-15-36-20)16-29-33(24)21(18-10-5-2-6-11-18)25(35)28-14-13-17-8-3-1-4-9-17/h1-12,15-16,21H,13-14H2,(H2,27,31)(H,28,35)/t21-/m0/s1
InChIKeyAQFNHHRDYSWEKY-NRFANRHFSA-N
MW478.52 g/mol
LogP3.26
Rot. Bonds7

About (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]-2-phenyl-N-(2-phenylethyl)acetamide

(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]-2-phenyl-N-(2-phenylethyl)acetamide (PubChem CID 146190268) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is (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]-2-phenyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name(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]-2-phenyl-N-(2-phenylethyl)acetamide
PubChem CID146190268
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name(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]-2-phenyl-N-(2-phenylethyl)acetamide
SMILESNc1nc2c(cnn2[C@H](C(=O)NCCc2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H22N8O2/c27-26-31-24-19(23-30-22(32-34(23)26)20-12-7-15-36-20)16-29-33(24)21(18-10-5-2-6-11-18)25(35)28-14-13-17-8-3-1-4-9-17/h1-12,15-16,21H,13-14H2,(H2,27,31)(H,28,35)/t21-/m0/s1
InChIKeyAQFNHHRDYSWEKY-NRFANRHFSA-N
XLogP3.26
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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]-2-phenyl-N-(2-phenylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]-2-phenyl-N-(2-phenylethyl)acetamide?
The IUPAC name of (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]-2-phenyl-N-(2-phenylethyl)acetamide (CID 146190268) is (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]-2-phenyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for (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]-2-phenyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for (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]-2-phenyl-N-(2-phenylethyl)acetamide is Nc1nc2c(cnn2[C@H](C(=O)NCCc2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of (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]-2-phenyl-N-(2-phenylethyl)acetamide?
The InChIKey is AQFNHHRDYSWEKY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22N8O2/c27-26-31-24-19(23-30-22(32-34(23)26)20-12-7-15-36-20)16-29-33(24)21(18-10-5-2-6-11-18)25(35)28-14-13-17-8-3-1-4-9-17/h1-12,15-16,21H,13-14H2,(H2,27,31)(H,28,35)/t21-/m0/s1.
What are the key properties of (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]-2-phenyl-N-(2-phenylethyl)acetamide?
(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]-2-phenyl-N-(2-phenylethyl)acetamide has a molecular weight of 478.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-2-phenyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 146190268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).