2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile

C21H25N5 — CID 164523957

IUPAC2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile
SMILES[2H]c1ccc2c(N3C[C@@H](C)N4CC5NCCCC5[C@H]4C3)ccc(C#N)c2n1
InChIInChI=1S/C21H25N5/c1-14-11-25(13-20-16-4-2-8-23-18(16)12-26(14)20)19-7-6-15(10-22)21-17(19)5-3-9-24-21/h3,5-7,9,14,16,18,20,23H,2,4,8,11-13H2,1H3/t14-,16?,18?,20-/m1/s1/i9D
InChIKeyCCTCWPZWXSFJET-UYKYYFFDSA-N
MW348.47 g/mol
LogP2.37
Rot. Bonds1

About 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile

2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile (PubChem CID 164523957) has the molecular formula C21H25N5 and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile
PubChem CID164523957
Molecular FormulaC21H25N5
Molecular Weight348.47 g/mol
Exact Mass348.22
IUPAC Name2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile
SMILES[2H]c1ccc2c(N3C[C@@H](C)N4CC5NCCCC5[C@H]4C3)ccc(C#N)c2n1
InChIInChI=1S/C21H25N5/c1-14-11-25(13-20-16-4-2-8-23-18(16)12-26(14)20)19-7-6-15(10-22)21-17(19)5-3-9-24-21/h3,5-7,9,14,16,18,20,23H,2,4,8,11-13H2,1H3/t14-,16?,18?,20-/m1/s1/i9D
InChIKeyCCTCWPZWXSFJET-UYKYYFFDSA-N
XLogP2.37
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
CID 164578649
5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
CID 155191969
5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
6-[(4R,9aR)-2-(8-cyano-2-deuterioquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-5-methylpyridine-3-carboxylic acid
CID 155708054
5-[(4R,7R,8aS)-7-amino-4-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 164578646
5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
CID 155192400
5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
CID 155192100
5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
CID 146271505
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]piperidine-3-carboxamide
CID 121411624
2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 158946471
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile (CID 164523957) is 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile is [2H]c1ccc2c(N3C[C@@H](C)N4CC5NCCCC5[C@H]4C3)ccc(C#N)c2n1.
What is the InChIKey of 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile?
The InChIKey is CCTCWPZWXSFJET-UYKYYFFDSA-N. The full InChI is InChI=1S/C21H25N5/c1-14-11-25(13-20-16-4-2-8-23-18(16)12-26(14)20)19-7-6-15(10-22)21-17(19)5-3-9-24-21/h3,5-7,9,14,16,18,20,23H,2,4,8,11-13H2,1H3/t14-,16?,18?,20-/m1/s1/i9D.
What are the key properties of 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile?
2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile has a molecular weight of 348.47 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-5-[(2S,6R)-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]tridecan-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 164523957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).