(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

C20H24ClN5O3 — CID 176880242

IUPAC(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
SMILESCC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(C3OCCO3)cc1C)C2
InChIInChI=1S/C20H24ClN5O3/c1-3-20-8-14(10-26(20)15-7-16(21)24-25-17(15)23-11-20)29-18-12(2)6-13(9-22-18)19-27-4-5-28-19/h6-7,9,14,19H,3-5,8,10-11H2,1-2H3,(H,23,25)/t14-,20+/m1/s1
InChIKeyRLZQEQITXINJOP-VLIAUNLRSA-N
MW417.90 g/mol
LogP3.11
Rot. Bonds4

About (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

(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 (PubChem CID 176880242) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176880242
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name(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
SMILESCC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(C3OCCO3)cc1C)C2
InChIInChI=1S/C20H24ClN5O3/c1-3-20-8-14(10-26(20)15-7-16(21)24-25-17(15)23-11-20)29-18-12(2)6-13(9-22-18)19-27-4-5-28-19/h6-7,9,14,19H,3-5,8,10-11H2,1-2H3,(H,23,25)/t14-,20+/m1/s1
InChIKeyRLZQEQITXINJOP-VLIAUNLRSA-N
XLogP3.11
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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
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
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
(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
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
5-cyclopropyl-2-cyclopropyloxy-3-methylpyridine
CID 167079716
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(C3OCCO3)cc1C)C2.
What is the InChIKey of (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?
The InChIKey is RLZQEQITXINJOP-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-3-20-8-14(10-26(20)15-7-16(21)24-25-17(15)23-11-20)29-18-12(2)6-13(9-22-18)19-27-4-5-28-19/h6-7,9,14,19H,3-5,8,10-11H2,1-2H3,(H,23,25)/t14-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.90 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176880242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).