2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate

C36H45N5O7 — CID 170340301

IUPAC2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate
SMILESCOC(=O)C1(Cc2ccc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCC(C)CC4)cn3n2)C(=O)N(C(=O)OC(C)(C)C)C2CC1C2
InChIInChI=1S/C36H45N5O7/c1-22-11-13-24(14-12-22)30(38-33(44)47-21-23-9-7-6-8-10-23)28-20-40-29(37-28)16-15-26(39-40)19-36(32(43)46-5)25-17-27(18-25)41(31(36)42)34(45)48-35(2,3)4/h6-10,15-16,20,22,24-25,27,30H,11-14,17-19,21H2,1-5H3,(H,38,44)/t22?,24?,25?,27?,30-,36?/m0/s1
InChIKeyRGCPORUFHHAJKB-BOVQHJOXSA-N
MW659.78 g/mol
LogP5.78
Rot. Bonds8

About 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate (PubChem CID 170340301) has the molecular formula C36H45N5O7 and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate
PubChem CID170340301
Molecular FormulaC36H45N5O7
Molecular Weight659.78 g/mol
Exact Mass659.33
IUPAC Name2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate
SMILESCOC(=O)C1(Cc2ccc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCC(C)CC4)cn3n2)C(=O)N(C(=O)OC(C)(C)C)C2CC1C2
InChIInChI=1S/C36H45N5O7/c1-22-11-13-24(14-12-22)30(38-33(44)47-21-23-9-7-6-8-10-23)28-20-40-29(37-28)16-15-26(39-40)19-36(32(43)46-5)25-17-27(18-25)41(31(36)42)34(45)48-35(2,3)4/h6-10,15-16,20,22,24-25,27,30H,11-14,17-19,21H2,1-5H3,(H,38,44)/t22?,24?,25?,27?,30-,36?/m0/s1
InChIKeyRGCPORUFHHAJKB-BOVQHJOXSA-N
XLogP5.78
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
CID 170340167
methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
CID 170339655
methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate
CID 170339640
(4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid
CID 170598877
benzyl N-[(R)-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b][1,2,4]triazin-6-yl]-spiro[2.5]octan-6-ylmethyl]carbamate
CID 178159640
benzyl N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170598724
benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 175965597
methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate
CID 170339657
ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 170550928
tert-butyl 2-[6-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b][1,2,4]triazin-3-yl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
CID 166454831
benzyl N-[(1S)-2,2-dicyclopropyl-1-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]carbamate
CID 170598553
methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate
CID 170598923

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate (CID 170340301) is 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate is COC(=O)C1(Cc2ccc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCC(C)CC4)cn3n2)C(=O)N(C(=O)OC(C)(C)C)C2CC1C2.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate?
The InChIKey is RGCPORUFHHAJKB-BOVQHJOXSA-N. The full InChI is InChI=1S/C36H45N5O7/c1-22-11-13-24(14-12-22)30(38-33(44)47-21-23-9-7-6-8-10-23)28-20-40-29(37-28)16-15-26(39-40)19-36(32(43)46-5)25-17-27(18-25)41(31(36)42)34(45)48-35(2,3)4/h6-10,15-16,20,22,24-25,27,30H,11-14,17-19,21H2,1-5H3,(H,38,44)/t22?,24?,25?,27?,30-,36?/m0/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate has a molecular weight of 659.78 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate is sourced from PubChem (CID 170340301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).