1-[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]piperidin-4-one

C17H18N8O2 — CID 21363908

IUPAC1-[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]piperidin-4-one
SMILESNc1nc2c(cnn2CCN2CCC(=O)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C17H18N8O2/c18-17-21-15-12(16-20-14(22-25(16)17)13-2-1-9-27-13)10-19-24(15)8-7-23-5-3-11(26)4-6-23/h1-2,9-10H,3-8H2,(H2,18,21)
InChIKeyKFLRMMAWONSIPM-UHFFFAOYSA-N
MW366.39 g/mol
LogP0.98
Rot. Bonds4

About 1-[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]piperidin-4-one

1-[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]piperidin-4-one (PubChem CID 21363908) has the molecular formula C17H18N8O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[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]piperidin-4-one.

Molecular Properties

Compound Name1-[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]piperidin-4-one
PubChem CID21363908
Molecular FormulaC17H18N8O2
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name1-[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]piperidin-4-one
SMILESNc1nc2c(cnn2CCN2CCC(=O)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C17H18N8O2/c18-17-21-15-12(16-20-14(22-25(16)17)13-2-1-9-27-13)10-19-24(15)8-7-23-5-3-11(26)4-6-23/h1-2,9-10H,3-8H2,(H2,18,21)
InChIKeyKFLRMMAWONSIPM-UHFFFAOYSA-N
XLogP0.98
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[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]piperidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]piperidin-4-one?
The IUPAC name of 1-[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]piperidin-4-one (CID 21363908) is 1-[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]piperidin-4-one.
What is the SMILES notation for 1-[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]piperidin-4-one?
The canonical SMILES for 1-[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]piperidin-4-one is Nc1nc2c(cnn2CCN2CCC(=O)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[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]piperidin-4-one?
The InChIKey is KFLRMMAWONSIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2/c18-17-21-15-12(16-20-14(22-25(16)17)13-2-1-9-27-13)10-19-24(15)8-7-23-5-3-11(26)4-6-23/h1-2,9-10H,3-8H2,(H2,18,21).
What are the key properties of 1-[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]piperidin-4-one?
1-[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]piperidin-4-one has a molecular weight of 366.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]piperidin-4-one is sourced from PubChem (CID 21363908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).