(2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene

C18H23N3O — CID 736003

IUPAC(2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
SMILESCc1nc2c(o1)CCc1ccccc1[C@@H]2N1CCN(C)CC1
InChIInChI=1S/C18H23N3O/c1-13-19-17-16(22-13)8-7-14-5-3-4-6-15(14)18(17)21-11-9-20(2)10-12-21/h3-6,18H,7-12H2,1-2H3/t18-/m0/s1
InChIKeyJORKITRVEQABSC-SFHVURJKSA-N
MW297.40 g/mol
LogP2.42
Rot. Bonds1

About (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene

(2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene (PubChem CID 736003) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene.

Molecular Properties

Compound Name(2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
PubChem CID736003
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
SMILESCc1nc2c(o1)CCc1ccccc1[C@@H]2N1CCN(C)CC1
InChIInChI=1S/C18H23N3O/c1-13-19-17-16(22-13)8-7-14-5-3-4-6-15(14)18(17)21-11-9-20(2)10-12-21/h3-6,18H,7-12H2,1-2H3/t18-/m0/s1
InChIKeyJORKITRVEQABSC-SFHVURJKSA-N
XLogP2.42
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
CID 567536
(2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol
CID 697616
1-(9H-fluoren-9-yl)-4-methylpiperazine;dihydrochloride
CID 24842181
1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 142002294
3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-1-ol
CID 11522885
1-but-3-ynyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine
CID 101343557
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine
CID 22397692
4-hexyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 23381499
6-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 16783923
14-methyl-10,14-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene
CID 11746693
1-methyl-4-(4-phenyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperazine
CID 13065386
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
CID 11121672

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The IUPAC name of (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene (CID 736003) is (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene.
What is the SMILES notation for (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The canonical SMILES for (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene is Cc1nc2c(o1)CCc1ccccc1[C@@H]2N1CCN(C)CC1.
What is the InChIKey of (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The InChIKey is JORKITRVEQABSC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-19-17-16(22-13)8-7-14-5-3-4-6-15(14)18(17)21-11-9-20(2)10-12-21/h3-6,18H,7-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
(2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene has a molecular weight of 297.40 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene is sourced from PubChem (CID 736003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).