(9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C17H22N4O — CID 118277743

IUPAC(9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N)c2cccc(c2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C17H22N4O/c1-11-5-3-8-14(18)12-6-4-7-13(9-12)16-15(20-17(11)22)10-19-21(16)2/h4,6-7,9-11,14H,3,5,8,18H2,1-2H3,(H,20,22)/t11-,14+/m1/s1
InChIKeyAVYYDCRCBDXWSZ-RISCZKNCSA-N
MW298.39 g/mol
LogP2.85
Rot. Bonds

About (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118277743) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID118277743
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N)c2cccc(c2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C17H22N4O/c1-11-5-3-8-14(18)12-6-4-7-13(9-12)16-15(20-17(11)22)10-19-21(16)2/h4,6-7,9-11,14H,3,5,8,18H2,1-2H3,(H,20,22)/t11-,14+/m1/s1
InChIKeyAVYYDCRCBDXWSZ-RISCZKNCSA-N
XLogP2.85
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118277743) is (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](N)c2cccc(c2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is AVYYDCRCBDXWSZ-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11-5-3-8-14(18)12-6-4-7-13(9-12)16-15(20-17(11)22)10-19-21(16)2/h4,6-7,9-11,14H,3,5,8,18H2,1-2H3,(H,20,22)/t11-,14+/m1/s1.
What are the key properties of (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 298.39 g/mol, XLogP of 2.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-amino-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 118277743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).