(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C21H27N3O2 — CID 67700350

IUPAC(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1CC(C(=O)NCCCCO)C=C2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C21H27N3O2/c1-23-12-14-11-19-17(16-6-5-7-18(23)20(14)16)10-15(13-24(19)2)21(26)22-8-3-4-9-25/h5-7,10,12,15,19,25H,3-4,8-9,11,13H2,1-2H3,(H,22,26)/t15?,19-/m1/s1
InChIKeyDTLDCNXIJXGHKW-XCWJXAQQSA-N
MW353.47 g/mol
LogP1.94
Rot. Bonds5

About (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 67700350) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID67700350
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1CC(C(=O)NCCCCO)C=C2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C21H27N3O2/c1-23-12-14-11-19-17(16-6-5-7-18(23)20(14)16)10-15(13-24(19)2)21(26)22-8-3-4-9-25/h5-7,10,12,15,19,25H,3-4,8-9,11,13H2,1-2H3,(H,22,26)/t15?,19-/m1/s1
InChIKeyDTLDCNXIJXGHKW-XCWJXAQQSA-N
XLogP1.94
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 67700350) is (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CN1CC(C(=O)NCCCCO)C=C2c3cccc4c3c(cn4C)C[C@H]21.
What is the InChIKey of (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is DTLDCNXIJXGHKW-XCWJXAQQSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23-12-14-11-19-17(16-6-5-7-18(23)20(14)16)10-15(13-24(19)2)21(26)22-8-3-4-9-25/h5-7,10,12,15,19,25H,3-4,8-9,11,13H2,1-2H3,(H,22,26)/t15?,19-/m1/s1.
What are the key properties of (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 67700350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).