ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate

C22H25N5O3 — CID 91937355

IUPACethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1
InChIInChI=1S/C22H25N5O3/c1-2-30-22(29)26-10-6-9-17(14-26)25-20-18(21(23)28)12-24-27-13-16(11-19(20)27)15-7-4-3-5-8-15/h3-5,7-8,11-13,17,25H,2,6,9-10,14H2,1H3,(H2,23,28)/t17-/m1/s1
InChIKeyJJGOYTQCWBREEM-QGZVFWFLSA-N
MW407.47 g/mol
LogP3.13
Rot. Bonds5

About ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate

ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 91937355) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate
PubChem CID91937355
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1
InChIInChI=1S/C22H25N5O3/c1-2-30-22(29)26-10-6-9-17(14-26)25-20-18(21(23)28)12-24-27-13-16(11-19(20)27)15-7-4-3-5-8-15/h3-5,7-8,11-13,17,25H,2,6,9-10,14H2,1H3,(H2,23,28)/t17-/m1/s1
InChIKeyJJGOYTQCWBREEM-QGZVFWFLSA-N
XLogP3.13
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate (CID 91937355) is ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1.
What is the InChIKey of ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is JJGOYTQCWBREEM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-2-30-22(29)26-10-6-9-17(14-26)25-20-18(21(23)28)12-24-27-13-16(11-19(20)27)15-7-4-3-5-8-15/h3-5,7-8,11-13,17,25H,2,6,9-10,14H2,1H3,(H2,23,28)/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate?
ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 91937355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).