(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

C21H21N5O2S — CID 90004215

IUPAC(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
SMILESCSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c1ccc(=O)n3C)C2=O
InChIInChI=1S/C21H21N5O2S/c1-24-16-6-3-7-17(14(16)8-9-18(24)27)26-12-13-5-4-10-25(13)19-15(20(26)28)11-22-21(23-19)29-2/h3,6-9,11,13H,4-5,10,12H2,1-2H3/t13-/m0/s1
InChIKeyIRTLPALJHNSLIG-ZDUSSCGKSA-N
MW407.50 g/mol
LogP2.68
Rot. Bonds2

About (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

(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 (PubChem CID 90004215) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90004215
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name(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
SMILESCSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c1ccc(=O)n3C)C2=O
InChIInChI=1S/C21H21N5O2S/c1-24-16-6-3-7-17(14(16)8-9-18(24)27)26-12-13-5-4-10-25(13)19-15(20(26)28)11-22-21(23-19)29-2/h3,6-9,11,13H,4-5,10,12H2,1-2H3/t13-/m0/s1
InChIKeyIRTLPALJHNSLIG-ZDUSSCGKSA-N
XLogP2.68
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(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
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)-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
(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
13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 86643705
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c1ccc(=O)n3C)C2=O.
What is the InChIKey of (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?
The InChIKey is IRTLPALJHNSLIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-24-16-6-3-7-17(14(16)8-9-18(24)27)26-12-13-5-4-10-25(13)19-15(20(26)28)11-22-21(23-19)29-2/h3,6-9,11,13H,4-5,10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.50 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90004215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).