(6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile

C16H17N3O — CID 92977139

IUPAC(6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile
SMILESN#CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
InChIInChI=1S/C16H17N3O/c17-9-19-7-10(8-20)4-13-12-2-1-3-14-16(12)11(6-18-14)5-15(13)19/h1-3,6,10,13,15,18,20H,4-5,7-8H2/t10-,13-,15-/m0/s1
InChIKeyRGUNXRBQABBMPI-XEGUGMAKSA-N
MW267.33 g/mol
LogP1.97
Rot. Bonds1

About (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile

(6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile (PubChem CID 92977139) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile.

Molecular Properties

Compound Name(6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile
PubChem CID92977139
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile
SMILESN#CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
InChIInChI=1S/C16H17N3O/c17-9-19-7-10(8-20)4-13-12-2-1-3-14-16(12)11(6-18-14)5-15(13)19/h1-3,6,10,13,15,18,20H,4-5,7-8H2/t10-,13-,15-/m0/s1
InChIKeyRGUNXRBQABBMPI-XEGUGMAKSA-N
XLogP1.97
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 88662681
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 10364519
1-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]pyrrole-2,5-diol
CID 57141057
(6aR,9R)-9-(hydroxymethyl)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile
CID 57001497
(6aR,9R,10aR)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;hydrochloride
CID 21154393
[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanamine
CID 13060633
(6aR,10aR)-7-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57083627
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
N'-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetohydrazide
CID 57020678
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
CID 90108117

Frequently Asked Questions

What is the IUPAC name of (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile?
The IUPAC name of (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile (CID 92977139) is (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile.
What is the SMILES notation for (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile?
The canonical SMILES for (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile is N#CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21.
What is the InChIKey of (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile?
The InChIKey is RGUNXRBQABBMPI-XEGUGMAKSA-N. The full InChI is InChI=1S/C16H17N3O/c17-9-19-7-10(8-20)4-13-12-2-1-3-14-16(12)11(6-18-14)5-15(13)19/h1-3,6,10,13,15,18,20H,4-5,7-8H2/t10-,13-,15-/m0/s1.
What are the key properties of (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile?
(6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile is sourced from PubChem (CID 92977139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).