methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate

C32H36N6O4 — CID 59366178

IUPACmethyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2c(C)cc3cccnc3c2N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)C1
InChIInChI=1S/C32H36N6O4/c1-23-18-24-8-6-12-33-29(24)30(31(23)42-22-28(39)37-19-25(20-37)32(40)41-2)36-14-7-13-35(16-17-36)21-26-11-15-38(34-26)27-9-4-3-5-10-27/h3-6,8-12,15,18,25H,7,13-14,16-17,19-22H2,1-2H3
InChIKeyVNDSNZVAUXEVOB-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.45
Rot. Bonds8

About methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate

methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate (PubChem CID 59366178) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate
PubChem CID59366178
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Namemethyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2c(C)cc3cccnc3c2N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)C1
InChIInChI=1S/C32H36N6O4/c1-23-18-24-8-6-12-33-29(24)30(31(23)42-22-28(39)37-19-25(20-37)32(40)41-2)36-14-7-13-35(16-17-36)21-26-11-15-38(34-26)27-9-4-3-5-10-27/h3-6,8-12,15,18,25H,7,13-14,16-17,19-22H2,1-2H3
InChIKeyVNDSNZVAUXEVOB-UHFFFAOYSA-N
XLogP3.45
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate (CID 59366178) is methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate is COC(=O)C1CN(C(=O)COc2c(C)cc3cccnc3c2N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)C1.
What is the InChIKey of methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate?
The InChIKey is VNDSNZVAUXEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-23-18-24-8-6-12-33-29(24)30(31(23)42-22-28(39)37-19-25(20-37)32(40)41-2)36-14-7-13-35(16-17-36)21-26-11-15-38(34-26)27-9-4-3-5-10-27/h3-6,8-12,15,18,25H,7,13-14,16-17,19-22H2,1-2H3.
What are the key properties of methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate?
methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate is sourced from PubChem (CID 59366178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).