tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate

C47H73ClN12O6 — CID 160819672

IUPACtert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCNC1.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cc2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cn2nc1Cl
InChIInChI=1S/C21H32N6O2.C17H23ClN4O2.C9H18N2O2/c1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-11-9-14-19-12(10-22(14)20-15(11)18)13-7-5-6-8-21(13)16(23)24-17(2,3)4;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);9-10,13H,5-8H2,1-4H3;7,10H,4-6H2,1-3H3,(H,11,12)/t15-,16-;13-;7-/m000/s1
InChIKeySFJHDFXCHMHEDY-WHPPVZSOSA-N
MW937.63 g/mol
LogP7.98
Rot. Bonds5

About tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate

tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate (PubChem CID 160819672) has the molecular formula C47H73ClN12O6 and a molecular weight of 937.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
PubChem CID160819672
Molecular FormulaC47H73ClN12O6
Molecular Weight937.63 g/mol
Exact Mass936.55
IUPAC Nametert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCNC1.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cc2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cn2nc1Cl
InChIInChI=1S/C21H32N6O2.C17H23ClN4O2.C9H18N2O2/c1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-11-9-14-19-12(10-22(14)20-15(11)18)13-7-5-6-8-21(13)16(23)24-17(2,3)4;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);9-10,13H,5-8H2,1-4H3;7,10H,4-6H2,1-3H3,(H,11,12)/t15-,16-;13-;7-/m000/s1
InChIKeySFJHDFXCHMHEDY-WHPPVZSOSA-N
XLogP7.98
TPSA193.88 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.63
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate (CID 160819672) is tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCNC1.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cc2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cn2nc1Cl.
What is the InChIKey of tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate?
The InChIKey is SFJHDFXCHMHEDY-WHPPVZSOSA-N. The full InChI is InChI=1S/C21H32N6O2.C17H23ClN4O2.C9H18N2O2/c1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-11-9-14-19-12(10-22(14)20-15(11)18)13-7-5-6-8-21(13)16(23)24-17(2,3)4;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);9-10,13H,5-8H2,1-4H3;7,10H,4-6H2,1-3H3,(H,11,12)/t15-,16-;13-;7-/m000/s1.
What are the key properties of tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate?
tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate has a molecular weight of 937.63 g/mol, XLogP of 7.98, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 160819672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).