tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate

C23H28ClN7O5 — CID 155114724

IUPACtert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
SMILESCOc1ncc(COC/C(C)=N/C(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1N
InChIInChI=1S/C23H28ClN7O5/c1-13(11-35-12-14-7-15(25)21(34-6)27-9-14)28-20(32)17-10-26-19-16(8-18(24)29-31(17)19)30(5)22(33)36-23(2,3)4/h7-10H,11-12,25H2,1-6H3/b28-13+
InChIKeyQDYLIVHACFEJAA-XODNFHPESA-N
MW517.97 g/mol
LogP3.56
Rot. Bonds7

About tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate

tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (PubChem CID 155114724) has the molecular formula C23H28ClN7O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
PubChem CID155114724
Molecular FormulaC23H28ClN7O5
Molecular Weight517.97 g/mol
Exact Mass517.18
IUPAC Nametert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
SMILESCOc1ncc(COC/C(C)=N/C(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1N
InChIInChI=1S/C23H28ClN7O5/c1-13(11-35-12-14-7-15(25)21(34-6)27-9-14)28-20(32)17-10-26-19-16(8-18(24)29-31(17)19)30(5)22(33)36-23(2,3)4/h7-10H,11-12,25H2,1-6H3/b28-13+
InChIKeyQDYLIVHACFEJAA-XODNFHPESA-N
XLogP3.56
TPSA146.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
CID 155007678
tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
CID 155692138
tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
CID 163387885
tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate
CID 162765338
tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate
CID 164786184
6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 118155218
tert-butyl N-[5-chloro-3-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate
CID 121366465
tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate
CID 86634701
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
tert-butyl N-[3-[[(2R)-1-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 155114821
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
CID 166549928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (CID 155114724) is tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is COc1ncc(COC/C(C)=N/C(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1N.
What is the InChIKey of tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The InChIKey is QDYLIVHACFEJAA-XODNFHPESA-N. The full InChI is InChI=1S/C23H28ClN7O5/c1-13(11-35-12-14-7-15(25)21(34-6)27-9-14)28-20(32)17-10-26-19-16(8-18(24)29-31(17)19)30(5)22(33)36-23(2,3)4/h7-10H,11-12,25H2,1-6H3/b28-13+.
What are the key properties of tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate has a molecular weight of 517.97 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propan-2-ylidenecarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is sourced from PubChem (CID 155114724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).