methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate

C31H38N8O5 — CID 155191283

IUPACmethyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate
SMILESC=NN(/C=C(\N)c1cc(C(=O)OC)cc2c1cnn2C1CCCCO1)Cc1cn2cc(CNC(=O)OC(C)(C)C)ccc2n1
InChIInChI=1S/C31H38N8O5/c1-31(2,3)44-30(41)34-14-20-9-10-27-36-22(17-37(27)16-20)18-38(33-4)19-25(32)23-12-21(29(40)42-5)13-26-24(23)15-35-39(26)28-8-6-7-11-43-28/h9-10,12-13,15-17,19,28H,4,6-8,11,14,18,32H2,1-3,5H3,(H,34,41)/b25-19-
InChIKeyMUNZLLBRDGMMDI-PLRJNAJWSA-N
MW602.70 g/mol
LogP4.57
Rot. Bonds9

About methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate

methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate (PubChem CID 155191283) has the molecular formula C31H38N8O5 and a molecular weight of 602.70 g/mol. Its IUPAC name is methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate
PubChem CID155191283
Molecular FormulaC31H38N8O5
Molecular Weight602.70 g/mol
Exact Mass602.30
IUPAC Namemethyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate
SMILESC=NN(/C=C(\N)c1cc(C(=O)OC)cc2c1cnn2C1CCCCO1)Cc1cn2cc(CNC(=O)OC(C)(C)C)ccc2n1
InChIInChI=1S/C31H38N8O5/c1-31(2,3)44-30(41)34-14-20-9-10-27-36-22(17-37(27)16-20)18-38(33-4)19-25(32)23-12-21(29(40)42-5)13-26-24(23)15-35-39(26)28-8-6-7-11-43-28/h9-10,12-13,15-17,19,28H,4,6-8,11,14,18,32H2,1-3,5H3,(H,34,41)/b25-19-
InChIKeyMUNZLLBRDGMMDI-PLRJNAJWSA-N
XLogP4.57
TPSA150.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate?
The IUPAC name of methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate (CID 155191283) is methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate?
The canonical SMILES for methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate is C=NN(/C=C(\N)c1cc(C(=O)OC)cc2c1cnn2C1CCCCO1)Cc1cn2cc(CNC(=O)OC(C)(C)C)ccc2n1.
What is the InChIKey of methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate?
The InChIKey is MUNZLLBRDGMMDI-PLRJNAJWSA-N. The full InChI is InChI=1S/C31H38N8O5/c1-31(2,3)44-30(41)34-14-20-9-10-27-36-22(17-37(27)16-20)18-38(33-4)19-25(32)23-12-21(29(40)42-5)13-26-24(23)15-35-39(26)28-8-6-7-11-43-28/h9-10,12-13,15-17,19,28H,4,6-8,11,14,18,32H2,1-3,5H3,(H,34,41)/b25-19-.
What are the key properties of methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate?
methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate has a molecular weight of 602.70 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-amino-2-[(methylideneamino)-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]ethenyl]-1-(oxan-2-yl)indazole-6-carboxylate is sourced from PubChem (CID 155191283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).