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

C20H19N5OS — CID 90003469

IUPAC(6S)-13-methylsulfanyl-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3ncccc13)C2=O
InChIInChI=1S/C20H19N5OS/c1-27-20-22-11-15-18(23-20)24-10-4-5-13(24)12-25(19(15)26)17-8-2-7-16-14(17)6-3-9-21-16/h2-3,6-9,11,13H,4-5,10,12H2,1H3/t13-/m0/s1
InChIKeyUYAUJEKMSSZJIQ-ZDUSSCGKSA-N
MW377.47 g/mol
LogP3.38
Rot. Bonds2

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

(6S)-13-methylsulfanyl-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 90003469) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (6S)-13-methylsulfanyl-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-methylsulfanyl-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID90003469
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(6S)-13-methylsulfanyl-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3ncccc13)C2=O
InChIInChI=1S/C20H19N5OS/c1-27-20-22-11-15-18(23-20)24-10-4-5-13(24)12-25(19(15)26)17-8-2-7-16-14(17)6-3-9-21-16/h2-3,6-9,11,13H,4-5,10,12H2,1H3/t13-/m0/s1
InChIKeyUYAUJEKMSSZJIQ-ZDUSSCGKSA-N
XLogP3.38
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(6S)-8-(1-methyl-2-oxoquinolin-5-yl)-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90004215
8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 86643696
N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide
CID 67351566
13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 91206717
(6S)-8-(2-ethyl-1-oxoisoquinolin-5-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90004377
3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 67350088
(6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90003867
(6S)-13-(ethylamino)-8-(3-ethyl-4-oxoquinazolin-8-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90004562
(6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90004372
(6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 71468952
(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 71468825

Frequently Asked Questions

What is the IUPAC name of (6S)-13-methylsulfanyl-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-methylsulfanyl-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 90003469) is (6S)-13-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3ncccc13)C2=O.
What is the InChIKey of (6S)-13-methylsulfanyl-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 UYAUJEKMSSZJIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-27-20-22-11-15-18(23-20)24-10-4-5-13(24)12-25(19(15)26)17-8-2-7-16-14(17)6-3-9-21-16/h2-3,6-9,11,13H,4-5,10,12H2,1H3/t13-/m0/s1.
What are the key properties of (6S)-13-methylsulfanyl-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-methylsulfanyl-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 377.47 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-methylsulfanyl-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 90003469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).