(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

C23H33N5O3 — CID 177178337

IUPAC(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCCNCc1ccc(COc2ccc3c(c2)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C3)nn1
InChIInChI=1S/C23H33N5O3/c1-5-24-12-17-7-8-18(27-26-17)14-31-20-9-6-16-10-19(13-29)25-23(30)22(15(2)3)28(4)21(16)11-20/h6-9,11,15,19,22,24,29H,5,10,12-14H2,1-4H3,(H,25,30)/t19-,22-/m1/s1
InChIKeyFUNBHJZONHQXGG-DENIHFKCSA-N
MW427.55 g/mol
LogP1.66
Rot. Bonds8

About (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (PubChem CID 177178337) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.

Molecular Properties

Compound Name(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
PubChem CID177178337
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCCNCc1ccc(COc2ccc3c(c2)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C3)nn1
InChIInChI=1S/C23H33N5O3/c1-5-24-12-17-7-8-18(27-26-17)14-31-20-9-6-16-10-19(13-29)25-23(30)22(15(2)3)28(4)21(16)11-20/h6-9,11,15,19,22,24,29H,5,10,12-14H2,1-4H3,(H,25,30)/t19-,22-/m1/s1
InChIKeyFUNBHJZONHQXGG-DENIHFKCSA-N
XLogP1.66
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The IUPAC name of (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (CID 177178337) is (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.
What is the SMILES notation for (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The canonical SMILES for (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is CCNCc1ccc(COc2ccc3c(c2)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C3)nn1.
What is the InChIKey of (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The InChIKey is FUNBHJZONHQXGG-DENIHFKCSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-5-24-12-17-7-8-18(27-26-17)14-31-20-9-6-16-10-19(13-29)25-23(30)22(15(2)3)28(4)21(16)11-20/h6-9,11,15,19,22,24,29H,5,10,12-14H2,1-4H3,(H,25,30)/t19-,22-/m1/s1.
What are the key properties of (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one has a molecular weight of 427.55 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is sourced from PubChem (CID 177178337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).