(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

C22H29N4O2+ — CID 57001497

IUPAC(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
SMILESC[N+]1(Cc2[nH]c3cccc4c3c2C[C@@H]2C4C[C@@H](CO)CN2C#N)CCOCC1
InChIInChI=1S/C22H29N4O2/c1-26(5-7-28-8-6-26)12-20-18-10-21-17(9-15(13-27)11-25(21)14-23)16-3-2-4-19(24-20)22(16)18/h2-4,15,17,21,24,27H,5-13H2,1H3/q+1/t15-,17?,21-/m1/s1
InChIKeySRYFUBOJTSHKAP-IKZMBGHXSA-N
MW381.50 g/mol
LogP1.95
Rot. Bonds3

About (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

(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 (PubChem CID 57001497) has the molecular formula C22H29N4O2+ and a molecular weight of 381.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57001497
Molecular FormulaC22H29N4O2+
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name(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
SMILESC[N+]1(Cc2[nH]c3cccc4c3c2C[C@@H]2C4C[C@@H](CO)CN2C#N)CCOCC1
InChIInChI=1S/C22H29N4O2/c1-26(5-7-28-8-6-26)12-20-18-10-21-17(9-15(13-27)11-25(21)14-23)16-3-2-4-19(24-20)22(16)18/h2-4,15,17,21,24,27H,5-13H2,1H3/q+1/t15-,17?,21-/m1/s1
InChIKeySRYFUBOJTSHKAP-IKZMBGHXSA-N
XLogP1.95
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[N+]1(Cc2[nH]c3cccc4c3c2C[C@@H]2C4C[C@@H](CO)CN2C#N)CCOCC1.
What is the InChIKey of (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?
The InChIKey is SRYFUBOJTSHKAP-IKZMBGHXSA-N. The full InChI is InChI=1S/C22H29N4O2/c1-26(5-7-28-8-6-26)12-20-18-10-21-17(9-15(13-27)11-25(21)14-23)16-3-2-4-19(24-20)22(16)18/h2-4,15,17,21,24,27H,5-13H2,1H3/q+1/t15-,17?,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.50 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57001497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).