ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate

C19H26N4O3 — CID 122500178

IUPACethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(N[C@@H]3CC[C@@H](C)C3(C)C)c(C(N)=O)cnn2c1
InChIInChI=1S/C19H26N4O3/c1-5-26-18(25)12-8-14-16(13(17(20)24)9-21-23(14)10-12)22-15-7-6-11(2)19(15,3)4/h8-11,15,22H,5-7H2,1-4H3,(H2,20,24)/t11-,15-/m1/s1
InChIKeyGQUZVHZOAVSWLC-IAQYHMDHSA-N
MW358.44 g/mol
LogP2.85
Rot. Bonds5

About ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 122500178) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID122500178
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(N[C@@H]3CC[C@@H](C)C3(C)C)c(C(N)=O)cnn2c1
InChIInChI=1S/C19H26N4O3/c1-5-26-18(25)12-8-14-16(13(17(20)24)9-21-23(14)10-12)22-15-7-6-11(2)19(15,3)4/h8-11,15,22H,5-7H2,1-4H3,(H2,20,24)/t11-,15-/m1/s1
InChIKeyGQUZVHZOAVSWLC-IAQYHMDHSA-N
XLogP2.85
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 122500178) is ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cc2c(N[C@@H]3CC[C@@H](C)C3(C)C)c(C(N)=O)cnn2c1.
What is the InChIKey of ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is GQUZVHZOAVSWLC-IAQYHMDHSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-5-26-18(25)12-8-14-16(13(17(20)24)9-21-23(14)10-12)22-15-7-6-11(2)19(15,3)4/h8-11,15,22H,5-7H2,1-4H3,(H2,20,24)/t11-,15-/m1/s1.
What are the key properties of ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 122500178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).