[(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone

C23H20Cl2N4O2 — CID 71747177

IUPAC[(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cc(Cl)ccc1-c1ncccn1)N1[C@H](COc2ccc(Cl)cn2)CC[C@H]2C[C@H]21
InChIInChI=1S/C23H20Cl2N4O2/c24-15-3-6-18(22-26-8-1-9-27-22)19(11-15)23(30)29-17(5-2-14-10-20(14)29)13-31-21-7-4-16(25)12-28-21/h1,3-4,6-9,11-12,14,17,20H,2,5,10,13H2/t14-,17-,20+/m0/s1
InChIKeyMHPGLZQCMJWSCB-GZRFBZBPSA-N
MW455.35 g/mol
LogP4.92
Rot. Bonds5

About [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone

[(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 71747177) has the molecular formula C23H20Cl2N4O2 and a molecular weight of 455.35 g/mol. Its IUPAC name is [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID71747177
Molecular FormulaC23H20Cl2N4O2
Molecular Weight455.35 g/mol
Exact Mass454.10
IUPAC Name[(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cc(Cl)ccc1-c1ncccn1)N1[C@H](COc2ccc(Cl)cn2)CC[C@H]2C[C@H]21
InChIInChI=1S/C23H20Cl2N4O2/c24-15-3-6-18(22-26-8-1-9-27-22)19(11-15)23(30)29-17(5-2-14-10-20(14)29)13-31-21-7-4-16(25)12-28-21/h1,3-4,6-9,11-12,14,17,20H,2,5,10,13H2/t14-,17-,20+/m0/s1
InChIKeyMHPGLZQCMJWSCB-GZRFBZBPSA-N
XLogP4.92
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Related Compounds

[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone
CID 123761688
[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 71746655
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412113
[4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 75281751
5-chloro-2-(cyclopropylmethoxy)pyridine
CID 66234565
[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123928295
[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 134503380
[(7R)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 66848385
(2,4-dichlorophenyl)-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195460
[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130318707
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone (CID 71747177) is [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1cc(Cl)ccc1-c1ncccn1)N1[C@H](COc2ccc(Cl)cn2)CC[C@H]2C[C@H]21.
What is the InChIKey of [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is MHPGLZQCMJWSCB-GZRFBZBPSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2/c24-15-3-6-18(22-26-8-1-9-27-22)19(11-15)23(30)29-17(5-2-14-10-20(14)29)13-31-21-7-4-16(25)12-28-21/h1,3-4,6-9,11-12,14,17,20H,2,5,10,13H2/t14-,17-,20+/m0/s1.
What are the key properties of [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
[(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 455.35 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 71747177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).