(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C21H31N3O — CID 123488289

IUPAC(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCN1CCN(c2cc3c(cc2O)[C@@]24CCCC[C@H]2[C@@H](C3)NCC4)CC1
InChIInChI=1S/C21H31N3O/c1-23-8-10-24(11-9-23)19-13-15-12-18-16-4-2-3-5-21(16,6-7-22-18)17(15)14-20(19)25/h13-14,16,18,22,25H,2-12H2,1H3/t16-,18+,21+/m0/s1
InChIKeyGUPFUZXALGVOLP-YRISNDGFSA-N
MW341.50 g/mol
LogP2.49
Rot. Bonds1

About (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 123488289) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID123488289
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCN1CCN(c2cc3c(cc2O)[C@@]24CCCC[C@H]2[C@@H](C3)NCC4)CC1
InChIInChI=1S/C21H31N3O/c1-23-8-10-24(11-9-23)19-13-15-12-18-16-4-2-3-5-21(16,6-7-22-18)17(15)14-20(19)25/h13-14,16,18,22,25H,2-12H2,1H3/t16-,18+,21+/m0/s1
InChIKeyGUPFUZXALGVOLP-YRISNDGFSA-N
XLogP2.49
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol with MolForge

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Related Compounds

(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 161068856
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 66959799
4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
CID 66960731
(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
CID 50914784
(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 50913026
(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 123402373
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 123488289) is (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is CN1CCN(c2cc3c(cc2O)[C@@]24CCCC[C@H]2[C@@H](C3)NCC4)CC1.
What is the InChIKey of (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is GUPFUZXALGVOLP-YRISNDGFSA-N. The full InChI is InChI=1S/C21H31N3O/c1-23-8-10-24(11-9-23)19-13-15-12-18-16-4-2-3-5-21(16,6-7-22-18)17(15)14-20(19)25/h13-14,16,18,22,25H,2-12H2,1H3/t16-,18+,21+/m0/s1.
What are the key properties of (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 341.50 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 123488289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).