methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate

C32H36N6O4 — CID 66893300

IUPACmethyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2c(C)cc3cccnc3c2N2CCCN(C(c3ccccc3)c3ccn[nH]3)CC2)C1
InChIInChI=1S/C32H36N6O4/c1-22-18-24-10-6-12-33-28(24)30(31(22)42-21-27(39)38-19-25(20-38)32(40)41-2)37-15-7-14-36(16-17-37)29(26-11-13-34-35-26)23-8-4-3-5-9-23/h3-6,8-13,18,25,29H,7,14-17,19-21H2,1-2H3,(H,34,35)
InChIKeyHQFOKCVPEBVODN-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.58
Rot. Bonds8

About methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate

methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate (PubChem CID 66893300) 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-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate
PubChem CID66893300
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Namemethyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2c(C)cc3cccnc3c2N2CCCN(C(c3ccccc3)c3ccn[nH]3)CC2)C1
InChIInChI=1S/C32H36N6O4/c1-22-18-24-10-6-12-33-28(24)30(31(22)42-21-27(39)38-19-25(20-38)32(40)41-2)37-15-7-14-36(16-17-37)29(26-11-13-34-35-26)23-8-4-3-5-9-23/h3-6,8-13,18,25,29H,7,14-17,19-21H2,1-2H3,(H,34,35)
InChIKeyHQFOKCVPEBVODN-UHFFFAOYSA-N
XLogP3.58
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate with MolForge

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Related Compounds

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
2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone
CID 46202766
1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 70823542
2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 70823313
1-(2-benzhydryloxyacetyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895787
1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde
CID 123259733
methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
CID 70893885
methyl 1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 108731344
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092125
8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide
CID 162001935
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-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-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate (CID 66893300) is methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-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-[phenyl(1H-pyrazol-5-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-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate is COC(=O)C1CN(C(=O)COc2c(C)cc3cccnc3c2N2CCCN(C(c3ccccc3)c3ccn[nH]3)CC2)C1.
What is the InChIKey of methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate?
The InChIKey is HQFOKCVPEBVODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-22-18-24-10-6-12-33-28(24)30(31(22)42-21-27(39)38-19-25(20-38)32(40)41-2)37-15-7-14-36(16-17-37)29(26-11-13-34-35-26)23-8-4-3-5-9-23/h3-6,8-13,18,25,29H,7,14-17,19-21H2,1-2H3,(H,34,35).
What are the key properties of methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate?
methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-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 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[6-methyl-8-[4-[phenyl(1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate is sourced from PubChem (CID 66893300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).