[4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate

C34H36N6O5 — CID 174364517

IUPAC[4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@H]2COC[C@@H](C1)N2c1cccc(OC2CCN(OC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C34H36N6O5/c35-33-31(18-30(36-37-33)29-11-4-5-12-32(29)41)38-19-25-21-43-22-26(20-38)40(25)24-9-6-10-28(17-24)44-27-13-15-39(16-14-27)45-34(42)23-7-2-1-3-8-23/h1-12,17-18,25-27,41H,13-16,19-22H2,(H2,35,37)/t25-,26+
InChIKeyUOJQCESHYDXGEN-WMPKNSHKSA-N
MW608.70 g/mol
LogP4.14
Rot. Bonds7

About [4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate (PubChem CID 174364517) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is [4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate
PubChem CID174364517
Molecular FormulaC34H36N6O5
Molecular Weight608.70 g/mol
Exact Mass608.27
IUPAC Name[4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@H]2COC[C@@H](C1)N2c1cccc(OC2CCN(OC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C34H36N6O5/c35-33-31(18-30(36-37-33)29-11-4-5-12-32(29)41)38-19-25-21-43-22-26(20-38)40(25)24-9-6-10-28(17-24)44-27-13-15-39(16-14-27)45-34(42)23-7-2-1-3-8-23/h1-12,17-18,25-27,41H,13-16,19-22H2,(H2,35,37)/t25-,26+
InChIKeyUOJQCESHYDXGEN-WMPKNSHKSA-N
XLogP4.14
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-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-(2-hydroxyphenyl)pyridazin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate (CID 174364517) is [4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-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-(2-hydroxyphenyl)pyridazin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate is Nc1nnc(-c2ccccc2O)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-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate?
The InChIKey is UOJQCESHYDXGEN-WMPKNSHKSA-N. The full InChI is InChI=1S/C34H36N6O5/c35-33-31(18-30(36-37-33)29-11-4-5-12-32(29)41)38-19-25-21-43-22-26(20-38)40(25)24-9-6-10-28(17-24)44-27-13-15-39(16-14-27)45-34(42)23-7-2-1-3-8-23/h1-12,17-18,25-27,41H,13-16,19-22H2,(H2,35,37)/t25-,26+.
What are the key properties of [4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-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-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate has a molecular weight of 608.70 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl] benzoate is sourced from PubChem (CID 174364517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).