[6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol

C18H22ClN5O2 — CID 176880312

IUPAC[6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol
SMILESCC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(CO)cc1C)C2
InChIInChI=1S/C18H22ClN5O2/c1-3-18-6-13(26-17-11(2)4-12(9-25)7-20-17)8-24(18)14-5-15(19)22-23-16(14)21-10-18/h4-5,7,13,25H,3,6,8-10H2,1-2H3,(H,21,23)/t13-,18+/m1/s1
InChIKeyDZLPVIPZGPSSIE-ACJLOTCBSA-N
MW375.86 g/mol
LogP2.56
Rot. Bonds4

About [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol

[6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol (PubChem CID 176880312) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol
PubChem CID176880312
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name[6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol
SMILESCC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(CO)cc1C)C2
InChIInChI=1S/C18H22ClN5O2/c1-3-18-6-13(26-17-11(2)4-12(9-25)7-20-17)8-24(18)14-5-15(19)22-23-16(14)21-10-18/h4-5,7,13,25H,3,6,8-10H2,1-2H3,(H,21,23)/t13-,18+/m1/s1
InChIKeyDZLPVIPZGPSSIE-ACJLOTCBSA-N
XLogP2.56
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol with MolForge

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Related Compounds

(4R,6S)-12-chloro-4-[[5-(1,3-dioxolan-2-yl)-3-methyl-2-pyridinyl]oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 176880242
5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
CID 177246636
2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol
CID 171098243
ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 177324471
5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
CID 171098206
2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098531
6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbonitrile
CID 171098356
2-[(4R,6R)-6-(difluoromethyl)-4-[(5-ethenyl-3,6-dimethyl-2-pyridinyl)oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098292
6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde
CID 171098513
methyl 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoropyridine-3-carboxylate
CID 171098392
(4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one
CID 176880286
[5-methyl-6-(3-methylazetidin-1-yl)-3-pyridinyl]methanol
CID 164658279

Frequently Asked Questions

What is the IUPAC name of [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol?
The IUPAC name of [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol (CID 176880312) is [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol.
What is the SMILES notation for [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol?
The canonical SMILES for [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol is CC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(CO)cc1C)C2.
What is the InChIKey of [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol?
The InChIKey is DZLPVIPZGPSSIE-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-3-18-6-13(26-17-11(2)4-12(9-25)7-20-17)8-24(18)14-5-15(19)22-23-16(14)21-10-18/h4-5,7,13,25H,3,6,8-10H2,1-2H3,(H,21,23)/t13-,18+/m1/s1.
What are the key properties of [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol?
[6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol has a molecular weight of 375.86 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol is sourced from PubChem (CID 176880312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).