2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile

C26H29N7O — CID 162721592

IUPAC2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc3cccc(C#N)c3n2)C[C@@H]2COc3cc(N4CCNCC4)ncc3CN21
InChIInChI=1S/C26H29N7O/c1-18-14-32(24-6-5-19-3-2-4-20(12-27)26(19)30-24)16-22-17-34-23-11-25(31-9-7-28-8-10-31)29-13-21(23)15-33(18)22/h2-6,11,13,18,22,28H,7-10,14-17H2,1H3/t18-,22-/m1/s1
InChIKeyDVWLHPRQZWFTNV-XMSQKQJNSA-N
MW455.57 g/mol
LogP2.38
Rot. Bonds2

About 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile

2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile (PubChem CID 162721592) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile
PubChem CID162721592
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc3cccc(C#N)c3n2)C[C@@H]2COc3cc(N4CCNCC4)ncc3CN21
InChIInChI=1S/C26H29N7O/c1-18-14-32(24-6-5-19-3-2-4-20(12-27)26(19)30-24)16-22-17-34-23-11-25(31-9-7-28-8-10-31)29-13-21(23)15-33(18)22/h2-6,11,13,18,22,28H,7-10,14-17H2,1H3/t18-,22-/m1/s1
InChIKeyDVWLHPRQZWFTNV-XMSQKQJNSA-N
XLogP2.38
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 162721607
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
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-[(1S,4aS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 163820997
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
2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118026237
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-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
5-[4-methyl-8-(6-methyl-1,4-diazepan-1-yl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 153371975
4-(8-methyl-2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 175198311
6-piperazin-1-yl-1,3-dihydrofuro[3,4-c]pyridine
CID 112710471
5-[(4R,10bS)-8-[(6R)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271590

Frequently Asked Questions

What is the IUPAC name of 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile?
The IUPAC name of 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile (CID 162721592) is 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile?
The canonical SMILES for 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc3cccc(C#N)c3n2)C[C@@H]2COc3cc(N4CCNCC4)ncc3CN21.
What is the InChIKey of 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile?
The InChIKey is DVWLHPRQZWFTNV-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H29N7O/c1-18-14-32(24-6-5-19-3-2-4-20(12-27)26(19)30-24)16-22-17-34-23-11-25(31-9-7-28-8-10-31)29-13-21(23)15-33(18)22/h2-6,11,13,18,22,28H,7-10,14-17H2,1H3/t18-,22-/m1/s1.
What are the key properties of 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile?
2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile has a molecular weight of 455.57 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R,15R)-15-methyl-6-piperazin-1-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-13-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 162721592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).