N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide

C15H16N4O — CID 172815541

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C15H16N4O/c20-15(16-12-7-19-3-1-8(12)2-4-19)14-11-6-9-5-10(9)13(11)17-18-14/h6,8,12H,1-5,7H2,(H,16,20)/t12-/m0/s1
InChIKeySTHWMTARHVNJKH-LBPRGKRZSA-N
MW268.32 g/mol
LogP0.65
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (PubChem CID 172815541) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
PubChem CID172815541
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C15H16N4O/c20-15(16-12-7-19-3-1-8(12)2-4-19)14-11-6-9-5-10(9)13(11)17-18-14/h6,8,12H,1-5,7H2,(H,16,20)/t12-/m0/s1
InChIKeySTHWMTARHVNJKH-LBPRGKRZSA-N
XLogP0.65
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (CID 172815541) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide is O=C(N[C@H]1CN2CCC1CC2)C1=NN=C2C1=CC1=C2C1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The InChIKey is STHWMTARHVNJKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N4O/c20-15(16-12-7-19-3-1-8(12)2-4-19)14-11-6-9-5-10(9)13(11)17-18-14/h6,8,12H,1-5,7H2,(H,16,20)/t12-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide is sourced from PubChem (CID 172815541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).