[4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate

C28H31ClN6O3 — CID 174365196

IUPAC[4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate
SMILESNc1nnc(Cl)cc1N1C[C@H]2CC[C@@H](C1)N2c1cccc(OC2CCN(OC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C28H31ClN6O3/c29-26-16-25(27(30)32-31-26)33-17-21-9-10-22(18-33)35(21)20-7-4-8-24(15-20)37-23-11-13-34(14-12-23)38-28(36)19-5-2-1-3-6-19/h1-8,15-16,21-23H,9-14,17-18H2,(H2,30,32)/t21-,22+
InChIKeyWXWCQTIVBGLQJV-SZPZYZBQSA-N
MW535.05 g/mol
LogP4.18
Rot. Bonds6

About [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate

[4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate (PubChem CID 174365196) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate.

Molecular Properties

Compound Name[4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate
PubChem CID174365196
Molecular FormulaC28H31ClN6O3
Molecular Weight535.05 g/mol
Exact Mass534.21
IUPAC Name[4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate
SMILESNc1nnc(Cl)cc1N1C[C@H]2CC[C@@H](C1)N2c1cccc(OC2CCN(OC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C28H31ClN6O3/c29-26-16-25(27(30)32-31-26)33-17-21-9-10-22(18-33)35(21)20-7-4-8-24(15-20)37-23-11-13-34(14-12-23)38-28(36)19-5-2-1-3-6-19/h1-8,15-16,21-23H,9-14,17-18H2,(H2,30,32)/t21-,22+
InChIKeyWXWCQTIVBGLQJV-SZPZYZBQSA-N
XLogP4.18
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.05
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate?
The IUPAC name of [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate (CID 174365196) is [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate.
What is the SMILES notation for [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate?
The canonical SMILES for [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate is Nc1nnc(Cl)cc1N1C[C@H]2CC[C@@H](C1)N2c1cccc(OC2CCN(OC(=O)c3ccccc3)CC2)c1.
What is the InChIKey of [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate?
The InChIKey is WXWCQTIVBGLQJV-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c29-26-16-25(27(30)32-31-26)33-17-21-9-10-22(18-33)35(21)20-7-4-8-24(15-20)37-23-11-13-34(14-12-23)38-28(36)19-5-2-1-3-6-19/h1-8,15-16,21-23H,9-14,17-18H2,(H2,30,32)/t21-,22+.
What are the key properties of [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate?
[4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate has a molecular weight of 535.05 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl] benzoate is sourced from PubChem (CID 174365196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).