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

C19H22ClN5O — CID 171098357

IUPAC(4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESC=Cc1cnc(O[C@H]2CN3c4cc(Cl)nnc4NC[C@]3(CC)C2)cc1C
InChIInChI=1S/C19H22ClN5O/c1-4-13-9-21-17(6-12(13)3)26-14-8-19(5-2)11-22-18-15(25(19)10-14)7-16(20)23-24-18/h4,6-7,9,14H,1,5,8,10-11H2,2-3H3,(H,22,24)/t14-,19+/m1/s1
InChIKeyBBJIMKFTDFKRTG-KUHUBIRLSA-N
MW371.87 g/mol
LogP3.71
Rot. Bonds4

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

(4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 171098357) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name(4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID171098357
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name(4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESC=Cc1cnc(O[C@H]2CN3c4cc(Cl)nnc4NC[C@]3(CC)C2)cc1C
InChIInChI=1S/C19H22ClN5O/c1-4-13-9-21-17(6-12(13)3)26-14-8-19(5-2)11-22-18-15(25(19)10-14)7-16(20)23-24-18/h4,6-7,9,14H,1,5,8,10-11H2,2-3H3,(H,22,24)/t14-,19+/m1/s1
InChIKeyBBJIMKFTDFKRTG-KUHUBIRLSA-N
XLogP3.71
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
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
(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
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
(4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 176880365
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
(4R,6S)-6-(difluoromethyl)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 171098427
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,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
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
N-cyclopropyl-5-ethenyl-4-methylpyridin-2-amine
CID 102545750

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 171098357) is (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is C=Cc1cnc(O[C@H]2CN3c4cc(Cl)nnc4NC[C@]3(CC)C2)cc1C.
What is the InChIKey of (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is BBJIMKFTDFKRTG-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-4-13-9-21-17(6-12(13)3)26-14-8-19(5-2)11-22-18-15(25(19)10-14)7-16(20)23-24-18/h4,6-7,9,14H,1,5,8,10-11H2,2-3H3,(H,22,24)/t14-,19+/m1/s1.
What are the key properties of (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
(4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 371.87 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 171098357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).