3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

C23H33N5O5 — CID 122684375

IUPAC3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCCc1nn2cc(C(=O)O)cc2c(N[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(C)C)c1C(N)=O
InChIInChI=1S/C23H33N5O5/c1-7-14-17(19(24)29)18(15-10-13(20(30)31)11-28(15)26-14)25-16-8-9-27(12-23(16,5)6)21(32)33-22(2,3)4/h10-11,16,25H,7-9,12H2,1-6H3,(H2,24,29)(H,30,31)/t16-/m1/s1
InChIKeyXESABKRICYGBHI-MRXNPFEDSA-N
MW459.55 g/mol
LogP3.14
Rot. Bonds5

About 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 122684375) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID122684375
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Name3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCCc1nn2cc(C(=O)O)cc2c(N[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(C)C)c1C(N)=O
InChIInChI=1S/C23H33N5O5/c1-7-14-17(19(24)29)18(15-10-13(20(30)31)11-28(15)26-14)25-16-8-9-27(12-23(16,5)6)21(32)33-22(2,3)4/h10-11,16,25H,7-9,12H2,1-6H3,(H2,24,29)(H,30,31)/t16-/m1/s1
InChIKeyXESABKRICYGBHI-MRXNPFEDSA-N
XLogP3.14
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate
CID 114235474
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpiperidine-1-carboxylate
CID 114235518
tert-butyl 3,3-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 114235505
tert-butyl (4R)-3,3-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 86707892
tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 114235375
tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184477
tert-butyl 3,3-dimethyl-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]piperidine-1-carboxylate
CID 114235526
tert-butyl 4-[(2-amino-5-carbamoyl-3-pyridinyl)oxy]-3,3-dimethylpyrrolidine-1-carboxylate
CID 122439079
tert-butyl 4-[(2-ethylsulfanylcyclopentyl)amino]-3,3-dimethylpiperidine-1-carboxylate
CID 114235580
tert-butyl 4-(1-cyclopropyl-4-methylpyrazol-5-yl)-3,3-dimethylpiperidine-1-carboxylate
CID 171506360

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 122684375) is 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is CCc1nn2cc(C(=O)O)cc2c(N[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(C)C)c1C(N)=O.
What is the InChIKey of 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is XESABKRICYGBHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-7-14-17(19(24)29)18(15-10-13(20(30)31)11-28(15)26-14)25-16-8-9-27(12-23(16,5)6)21(32)33-22(2,3)4/h10-11,16,25H,7-9,12H2,1-6H3,(H2,24,29)(H,30,31)/t16-/m1/s1.
What are the key properties of 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 122684375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).