N-[4-[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]ethyl]phenyl]acetamide

C20H18N8O2 — CID 10971427

IUPACN-[4-[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]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C20H18N8O2/c1-12(29)23-14-6-4-13(5-7-14)8-9-27-18-15(11-22-27)19-24-17(16-3-2-10-30-16)26-28(19)20(21)25-18/h2-7,10-11H,8-9H2,1H3,(H2,21,25)(H,23,29)
InChIKeyORFFEWLQAKDCPU-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.52
Rot. Bonds5

About N-[4-[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]ethyl]phenyl]acetamide

N-[4-[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]ethyl]phenyl]acetamide (PubChem CID 10971427) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[4-[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]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[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]ethyl]phenyl]acetamide
PubChem CID10971427
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC NameN-[4-[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]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C20H18N8O2/c1-12(29)23-14-6-4-13(5-7-14)8-9-27-18-15(11-22-27)19-24-17(16-3-2-10-30-16)26-28(19)20(21)25-18/h2-7,10-11H,8-9H2,1H3,(H2,21,25)(H,23,29)
InChIKeyORFFEWLQAKDCPU-UHFFFAOYSA-N
XLogP2.52
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[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]ethyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[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]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[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]ethyl]phenyl]acetamide (CID 10971427) is N-[4-[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]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[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]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[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]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of N-[4-[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]ethyl]phenyl]acetamide?
The InChIKey is ORFFEWLQAKDCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/c1-12(29)23-14-6-4-13(5-7-14)8-9-27-18-15(11-22-27)19-24-17(16-3-2-10-30-16)26-28(19)20(21)25-18/h2-7,10-11H,8-9H2,1H3,(H2,21,25)(H,23,29).
What are the key properties of N-[4-[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]ethyl]phenyl]acetamide?
N-[4-[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]ethyl]phenyl]acetamide has a molecular weight of 402.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[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]ethyl]phenyl]acetamide is sourced from PubChem (CID 10971427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).