(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol

C21H26N4O2 — CID 124916203

IUPAC(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
SMILESOc1ccc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)cc1
InChIInChI=1S/C21H26N4O2/c26-16-6-3-14(4-7-16)12-25-15-5-8-20(25)18-11-22-21(23-19(18)10-15)24-9-1-2-17(27)13-24/h3-4,6-7,11,15,17,20,26-27H,1-2,5,8-10,12-13H2/t15-,17-,20-/m0/s1
InChIKeyCMFBODWDGSIUIO-KNBMTAEXSA-N
MW366.47 g/mol
LogP2.41
Rot. Bonds3

About (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol

(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol (PubChem CID 124916203) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
PubChem CID124916203
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
SMILESOc1ccc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)cc1
InChIInChI=1S/C21H26N4O2/c26-16-6-3-14(4-7-16)12-25-15-5-8-20(25)18-11-22-21(23-19(18)10-15)24-9-1-2-17(27)13-24/h3-4,6-7,11,15,17,20,26-27H,1-2,5,8-10,12-13H2/t15-,17-,20-/m0/s1
InChIKeyCMFBODWDGSIUIO-KNBMTAEXSA-N
XLogP2.41
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol with MolForge

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Related Compounds

(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98136722
(3S)-1-[(1S,9S)-12-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125037404
(3R)-1-[(1S,9S)-12-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125037403
12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46962397
12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46962394
[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol
CID 98136724
[1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
CID 46953636
2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
CID 98058727
(3R)-1-[(1S,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125003028
[2-methoxy-5-[(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methyl]phenyl]methanol
CID 110212933
1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95794802
12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46950973

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol (CID 124916203) is (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol is Oc1ccc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)cc1.
What is the InChIKey of (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol?
The InChIKey is CMFBODWDGSIUIO-KNBMTAEXSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-16-6-3-14(4-7-16)12-25-15-5-8-20(25)18-11-22-21(23-19(18)10-15)24-9-1-2-17(27)13-24/h3-4,6-7,11,15,17,20,26-27H,1-2,5,8-10,12-13H2/t15-,17-,20-/m0/s1.
What are the key properties of (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol?
(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol has a molecular weight of 366.47 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol is sourced from PubChem (CID 124916203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).