(6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

C18H21N5 — CID 3064755

IUPAC(6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](Cn2cncn2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15?,17-/m1/s1
InChIKeyAIBHLZVVPXCTKY-XURPUJGUSA-N
MW307.40 g/mol
LogP2.42
Rot. Bonds2

About (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

(6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 3064755) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID3064755
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name(6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](Cn2cncn2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15?,17-/m1/s1
InChIKeyAIBHLZVVPXCTKY-XURPUJGUSA-N
XLogP2.42
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (CID 3064755) is (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is CN1C[C@H](Cn2cncn2)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is AIBHLZVVPXCTKY-XURPUJGUSA-N. The full InChI is InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15?,17-/m1/s1.
What are the key properties of (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
(6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 307.40 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 3064755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).