2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

C26H30N8O — CID 163294523

IUPAC2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(c3ncc(/C=C/C4CCNCC4)cn3)CCN21
InChIInChI=1S/C26H30N8O/c35-24-4-2-1-3-21(24)22-13-23-25(32-31-22)28-16-20-17-33(11-12-34(20)23)26-29-14-19(15-30-26)6-5-18-7-9-27-10-8-18/h1-6,13-15,18,20,27,35H,7-12,16-17H2,(H,28,32)/b6-5+/t20-/m0/s1
InChIKeyJXCSPNRNFQSNQE-XJDXJNMNSA-N
MW470.58 g/mol
LogP2.77
Rot. Bonds4

About 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (PubChem CID 163294523) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

Molecular Properties

Compound Name2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
PubChem CID163294523
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(c3ncc(/C=C/C4CCNCC4)cn3)CCN21
InChIInChI=1S/C26H30N8O/c35-24-4-2-1-3-21(24)22-13-23-25(32-31-22)28-16-20-17-33(11-12-34(20)23)26-29-14-19(15-30-26)6-5-18-7-9-27-10-8-18/h1-6,13-15,18,20,27,35H,7-12,16-17H2,(H,28,32)/b6-5+/t20-/m0/s1
InChIKeyJXCSPNRNFQSNQE-XJDXJNMNSA-N
XLogP2.77
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol with MolForge

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Related Compounds

2-[12-(5-piperidin-4-ylpyrimidin-2-yl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 170613706
2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284599
3-[6-[2-[4-[(E)-2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]ethenyl]piperidin-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167063524
2-[(10S)-12-[(3-methylpiperidin-4-yl)methyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167401087
4-(2-hydroxyphenyl)-N-piperidin-4-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
CID 167063587
tert-butyl 2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 163294424
[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[(3S)-piperidin-3-yl]methanone
CID 166459952
tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
CID 166458682
1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 163294565
6-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid
CID 166458558
2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284571
tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 166459691

Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The IUPAC name of 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (CID 163294523) is 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.
What is the SMILES notation for 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The canonical SMILES for 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is Oc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(c3ncc(/C=C/C4CCNCC4)cn3)CCN21.
What is the InChIKey of 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The InChIKey is JXCSPNRNFQSNQE-XJDXJNMNSA-N. The full InChI is InChI=1S/C26H30N8O/c35-24-4-2-1-3-21(24)22-13-23-25(32-31-22)28-16-20-17-33(11-12-34(20)23)26-29-14-19(15-30-26)6-5-18-7-9-27-10-8-18/h1-6,13-15,18,20,27,35H,7-12,16-17H2,(H,28,32)/b6-5+/t20-/m0/s1.
What are the key properties of 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol has a molecular weight of 470.58 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is sourced from PubChem (CID 163294523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).