(5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C17H19N3O2 — CID 24757359

IUPAC(5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O
InChIInChI=1S/C17H19N3O2/c1-9(2)15-17(22)20-8-13-11(7-14(20)16(21)19-15)10-5-3-4-6-12(10)18-13/h3-6,9,14-15,18H,7-8H2,1-2H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyMEQWAEKLLUYAIR-GJZGRUSLSA-N
MW297.36 g/mol
LogP1.58
Rot. Bonds1

About (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 24757359) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID24757359
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O
InChIInChI=1S/C17H19N3O2/c1-9(2)15-17(22)20-8-13-11(7-14(20)16(21)19-15)10-5-3-4-6-12(10)18-13/h3-6,9,14-15,18H,7-8H2,1-2H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyMEQWAEKLLUYAIR-GJZGRUSLSA-N
XLogP1.58
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

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(15R)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
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(15S)-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 907035
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CID 3788494
13-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3704256
(8S)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7003509
(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7000996
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CID 3708545
(8S)-6-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7001003
(3R)-2-cyclobutyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 24757359) is (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC(C)[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O.
What is the InChIKey of (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is MEQWAEKLLUYAIR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-9(2)15-17(22)20-8-13-11(7-14(20)16(21)19-15)10-5-3-4-6-12(10)18-13/h3-6,9,14-15,18H,7-8H2,1-2H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 297.36 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 24757359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).