4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol

C22H27ClN4O2 — CID 98136607

IUPAC4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
SMILESOC[C@H]1CCCN(c2ncc3c(n2)C[C@H]2CC[C@H]3N2Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C22H27ClN4O2/c23-16-3-6-21(29)15(8-16)12-27-17-4-5-20(27)18-10-24-22(25-19(18)9-17)26-7-1-2-14(11-26)13-28/h3,6,8,10,14,17,20,28-29H,1-2,4-5,7,9,11-13H2/t14-,17+,20+/m0/s1
InChIKeyCHSMBKBLMHSVAU-JNAXZKDPSA-N
MW414.94 g/mol
LogP3.31
Rot. Bonds4

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

4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol (PubChem CID 98136607) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
PubChem CID98136607
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
SMILESOC[C@H]1CCCN(c2ncc3c(n2)C[C@H]2CC[C@H]3N2Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C22H27ClN4O2/c23-16-3-6-21(29)15(8-16)12-27-17-4-5-20(27)18-10-24-22(25-19(18)9-17)26-7-1-2-14(11-26)13-28/h3,6,8,10,14,17,20,28-29H,1-2,4-5,7,9,11-13H2/t14-,17+,20+/m0/s1
InChIKeyCHSMBKBLMHSVAU-JNAXZKDPSA-N
XLogP3.31
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenol
CID 172552499
4-chloro-2-[[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 26280986
4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 26280989
4-Chloro-2-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}methyl)phenol
CID 45184058
5-Fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol
CID 167846322
4-Chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 90058460
1,1-Dimethylethyl 4-(4-(5-chloro-2-hydroxyphenyl)-2-pyrimidinyl)-1-piperazinecarboxylate
CID 135743683
2-Tert-butyl-4-[4-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 136352598
4-[4-(5-Chloro-2-hydroxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 136365472
2-[6-(3-Aminopiperidin-1-yl)pyrimidin-4-yl]-4-chlorophenol;2-(methylamino)ethanol
CID 143609880
(3S)-1-[6-(4-chloro-2-hydroxyphenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol
CID 156866265
5-Chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol
CID 156866271

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol (CID 98136607) is 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol is OC[C@H]1CCCN(c2ncc3c(n2)C[C@H]2CC[C@H]3N2Cc2cc(Cl)ccc2O)C1.
What is the InChIKey of 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol?
The InChIKey is CHSMBKBLMHSVAU-JNAXZKDPSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c23-16-3-6-21(29)15(8-16)12-27-17-4-5-20(27)18-10-24-22(25-19(18)9-17)26-7-1-2-14(11-26)13-28/h3,6,8,10,14,17,20,28-29H,1-2,4-5,7,9,11-13H2/t14-,17+,20+/m0/s1.
What are the key properties of 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol?
4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol has a molecular weight of 414.94 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol is sourced from PubChem (CID 98136607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).