(6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C20H20N6O — CID 90003577

IUPAC(6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3ncccc13)C2=O
InChIInChI=1S/C20H20N6O/c1-21-20-23-11-15-18(24-20)25-10-4-5-13(25)12-26(19(15)27)17-8-2-7-16-14(17)6-3-9-22-16/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,21,23,24)/t13-/m0/s1
InChIKeyJQPMKJZWKAIEEM-ZDUSSCGKSA-N
MW360.42 g/mol
LogP2.70
Rot. Bonds2

About (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 90003577) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID90003577
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name(6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3ncccc13)C2=O
InChIInChI=1S/C20H20N6O/c1-21-20-23-11-15-18(24-20)25-10-4-5-13(25)12-26(19(15)27)17-8-2-7-16-14(17)6-3-9-22-16/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,21,23,24)/t13-/m0/s1
InChIKeyJQPMKJZWKAIEEM-ZDUSSCGKSA-N
XLogP2.70
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 90003577) is (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3ncccc13)C2=O.
What is the InChIKey of (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is JQPMKJZWKAIEEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N6O/c1-21-20-23-11-15-18(24-20)25-10-4-5-13(25)12-26(19(15)27)17-8-2-7-16-14(17)6-3-9-22-16/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,21,23,24)/t13-/m0/s1.
What are the key properties of (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 360.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 90003577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).