methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate

C32H39N5O3 — CID 70893785

IUPACmethyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
SMILESCOC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H39N5O3/c1-24-22-25-10-8-15-33-28(25)29(30(24)40-21-14-32(2,3)31(38)39-4)36-17-9-16-35(19-20-36)23-26-13-18-37(34-26)27-11-6-5-7-12-27/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3
InChIKeyWTPWBYZPYFJPEQ-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.41
Rot. Bonds9

About methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate

methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate (PubChem CID 70893785) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
PubChem CID70893785
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Namemethyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
SMILESCOC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H39N5O3/c1-24-22-25-10-8-15-33-28(25)29(30(24)40-21-14-32(2,3)31(38)39-4)36-17-9-16-35(19-20-36)23-26-13-18-37(34-26)27-11-6-5-7-12-27/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3
InChIKeyWTPWBYZPYFJPEQ-UHFFFAOYSA-N
XLogP5.41
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?
The IUPAC name of methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate (CID 70893785) is methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate is COC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.
What is the InChIKey of methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?
The InChIKey is WTPWBYZPYFJPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-24-22-25-10-8-15-33-28(25)29(30(24)40-21-14-32(2,3)31(38)39-4)36-17-9-16-35(19-20-36)23-26-13-18-37(34-26)27-11-6-5-7-12-27/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?
methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate has a molecular weight of 541.70 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate is sourced from PubChem (CID 70893785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).