(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

C22H24N6O2 — CID 90004377

IUPAC(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
SMILESCCn1ccc2c(N3C[C@@H]4CCCN4c4nc(NC)ncc4C3=O)cccc2c1=O
InChIInChI=1S/C22H24N6O2/c1-3-26-11-9-15-16(20(26)29)7-4-8-18(15)28-13-14-6-5-10-27(14)19-17(21(28)30)12-24-22(23-2)25-19/h4,7-9,11-12,14H,3,5-6,10,13H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeySJVKBMAGLINNFM-AWEZNQCLSA-N
MW404.47 g/mol
LogP2.48
Rot. Bonds3

About (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

(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 (PubChem CID 90004377) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90004377
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(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
SMILESCCn1ccc2c(N3C[C@@H]4CCCN4c4nc(NC)ncc4C3=O)cccc2c1=O
InChIInChI=1S/C22H24N6O2/c1-3-26-11-9-15-16(20(26)29)7-4-8-18(15)28-13-14-6-5-10-27(14)19-17(21(28)30)12-24-22(23-2)25-19/h4,7-9,11-12,14H,3,5-6,10,13H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeySJVKBMAGLINNFM-AWEZNQCLSA-N
XLogP2.48
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1ccc2c(N3C[C@@H]4CCCN4c4nc(NC)ncc4C3=O)cccc2c1=O.
What is the InChIKey of (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?
The InChIKey is SJVKBMAGLINNFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-26-11-9-15-16(20(26)29)7-4-8-18(15)28-13-14-6-5-10-27(14)19-17(21(28)30)12-24-22(23-2)25-19/h4,7-9,11-12,14H,3,5-6,10,13H2,1-2H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.47 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90004377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).