tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate

C18H22ClN5O4 — CID 155007678

IUPACtert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
SMILESCO[C@H]1CC/C1=N/C(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12
InChIInChI=1S/C18H22ClN5O4/c1-18(2,3)28-17(26)23(4)11-8-14(19)22-24-12(9-20-15(11)24)16(25)21-10-6-7-13(10)27-5/h8-9,13H,6-7H2,1-5H3/b21-10-/t13-/m0/s1
InChIKeyZULPIEMVZLGYFG-GMECJLQCSA-N
MW407.86 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate

tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (PubChem CID 155007678) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
PubChem CID155007678
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Nametert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
SMILESCO[C@H]1CC/C1=N/C(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12
InChIInChI=1S/C18H22ClN5O4/c1-18(2,3)28-17(26)23(4)11-8-14(19)22-24-12(9-20-15(11)24)16(25)21-10-6-7-13(10)27-5/h8-9,13H,6-7H2,1-5H3/b21-10-/t13-/m0/s1
InChIKeyZULPIEMVZLGYFG-GMECJLQCSA-N
XLogP3.14
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (CID 155007678) is tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is CO[C@H]1CC/C1=N/C(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12.
What is the InChIKey of tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The InChIKey is ZULPIEMVZLGYFG-GMECJLQCSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-18(2,3)28-17(26)23(4)11-8-14(19)22-24-12(9-20-15(11)24)16(25)21-10-6-7-13(10)27-5/h8-9,13H,6-7H2,1-5H3/b21-10-/t13-/m0/s1.
What are the key properties of tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate has a molecular weight of 407.86 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is sourced from PubChem (CID 155007678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).