[4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate

C28H31ClN6O4 — CID 174364516

IUPAC[4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate
SMILESNc1nnc(Cl)cc1N1C[C@H]2COC[C@@H](C1)N2c1cccc(OC2CCN(OC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C28H31ClN6O4/c29-26-14-25(27(30)32-31-26)33-15-21-17-37-18-22(16-33)35(21)20-7-4-8-24(13-20)38-23-9-11-34(12-10-23)39-28(36)19-5-2-1-3-6-19/h1-8,13-14,21-23H,9-12,15-18H2,(H2,30,32)/t21-,22+
InChIKeyMPCMPZTZUAAJCU-SZPZYZBQSA-N
MW551.05 g/mol
LogP3.42
Rot. Bonds6

About [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate

[4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate (PubChem CID 174364516) has the molecular formula C28H31ClN6O4 and a molecular weight of 551.05 g/mol. Its IUPAC name is [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate.

Molecular Properties

Compound Name[4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate
PubChem CID174364516
Molecular FormulaC28H31ClN6O4
Molecular Weight551.05 g/mol
Exact Mass550.21
IUPAC Name[4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate
SMILESNc1nnc(Cl)cc1N1C[C@H]2COC[C@@H](C1)N2c1cccc(OC2CCN(OC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C28H31ClN6O4/c29-26-14-25(27(30)32-31-26)33-15-21-17-37-18-22(16-33)35(21)20-7-4-8-24(13-20)38-23-9-11-34(12-10-23)39-28(36)19-5-2-1-3-6-19/h1-8,13-14,21-23H,9-12,15-18H2,(H2,30,32)/t21-,22+
InChIKeyMPCMPZTZUAAJCU-SZPZYZBQSA-N
XLogP3.42
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.05
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate?
The IUPAC name of [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate (CID 174364516) is [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate.
What is the SMILES notation for [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate?
The canonical SMILES for [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate is Nc1nnc(Cl)cc1N1C[C@H]2COC[C@@H](C1)N2c1cccc(OC2CCN(OC(=O)c3ccccc3)CC2)c1.
What is the InChIKey of [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate?
The InChIKey is MPCMPZTZUAAJCU-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H31ClN6O4/c29-26-14-25(27(30)32-31-26)33-15-21-17-37-18-22(16-33)35(21)20-7-4-8-24(13-20)38-23-9-11-34(12-10-23)39-28(36)19-5-2-1-3-6-19/h1-8,13-14,21-23H,9-12,15-18H2,(H2,30,32)/t21-,22+.
What are the key properties of [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate?
[4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate has a molecular weight of 551.05 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate is sourced from PubChem (CID 174364516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).