1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C42H47N5O5 — CID 166996797

IUPAC1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCOC1CN(c2ccc(C=O)c(CN(C)C(C=O)CCC=O)c2)C1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C42H47N5O5/c1-29-8-9-32(41-30(2)44-52-31(41)3)22-40(29)47(36-14-11-35(12-15-36)42(28-43)16-17-42)18-6-20-51-39-24-46(25-39)37-13-10-33(26-49)34(21-37)23-45(4)38(27-50)7-5-19-48/h8-15,19,21-22,26-27,38-39H,5-7,16-18,20,23-25H2,1-4H3
InChIKeyWTKVZUVNLNDXEV-UHFFFAOYSA-N
MW701.87 g/mol
LogP7.05
Rot. Bonds18

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 166996797) has the molecular formula C42H47N5O5 and a molecular weight of 701.87 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
PubChem CID166996797
Molecular FormulaC42H47N5O5
Molecular Weight701.87 g/mol
Exact Mass701.36
IUPAC Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCOC1CN(c2ccc(C=O)c(CN(C)C(C=O)CCC=O)c2)C1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C42H47N5O5/c1-29-8-9-32(41-30(2)44-52-31(41)3)22-40(29)47(36-14-11-35(12-15-36)42(28-43)16-17-42)18-6-20-51-39-24-46(25-39)37-13-10-33(26-49)34(21-37)23-45(4)38(27-50)7-5-19-48/h8-15,19,21-22,26-27,38-39H,5-7,16-18,20,23-25H2,1-4H3
InChIKeyWTKVZUVNLNDXEV-UHFFFAOYSA-N
XLogP7.05
TPSA119.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 166996797) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CCCOC1CN(c2ccc(C=O)c(CN(C)C(C=O)CCC=O)c2)C1)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is WTKVZUVNLNDXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5O5/c1-29-8-9-32(41-30(2)44-52-31(41)3)22-40(29)47(36-14-11-35(12-15-36)42(28-43)16-17-42)18-6-20-51-39-24-46(25-39)37-13-10-33(26-49)34(21-37)23-45(4)38(27-50)7-5-19-48/h8-15,19,21-22,26-27,38-39H,5-7,16-18,20,23-25H2,1-4H3.
What are the key properties of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 701.87 g/mol, XLogP of 7.05, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[3-[[1,5-dioxopentan-2-yl(methyl)amino]methyl]-4-formylphenyl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166996797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).