bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile

C109H132Cl4N16O17 — CID 158745918

IUPACbis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1CC(C#N)C1.COC(=O)c1cc(OC)c(OC)cc1N.COc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC.COc1ccccc1N1CCNCC1
InChIInChI=1S/2C26H31ClN4O3.2C15H17ClN2O3.C11H16N2O.C10H13NO4.C6H7N/c2*1-26(27)15-17(16-26)24-28-19-14-23(34-4)22(33-3)13-18(19)25(29-24)31-11-9-30(10-12-31)20-7-5-6-8-21(20)32-2;2*1-15(16)6-8(7-15)13-17-10-5-12(21-3)11(20-2)4-9(10)14(19)18-13;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2;1-5-2-6(3-5)4-7/h2*5-8,13-14,17H,9-12,15-16H2,1-4H3;2*4-5,8H,6-7H2,1-3H3,(H,17,18,19);2-5,12H,6-9H2,1H3;4-5H,11H2,1-3H3;6H,1-3H2
InChIKeyIMWPFOFZDGXKNN-UHFFFAOYSA-N
MW2080.16 g/mol
LogP19.00
Rot. Bonds23

About bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile

bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile (PubChem CID 158745918) has the molecular formula C109H132Cl4N16O17 and a molecular weight of 2080.16 g/mol. Its IUPAC name is bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile.

Molecular Properties

Compound Namebis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile
PubChem CID158745918
Molecular FormulaC109H132Cl4N16O17
Molecular Weight2080.16 g/mol
Exact Mass2076.87
IUPAC Namebis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1CC(C#N)C1.COC(=O)c1cc(OC)c(OC)cc1N.COc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC.COc1ccccc1N1CCNCC1
InChIInChI=1S/2C26H31ClN4O3.2C15H17ClN2O3.C11H16N2O.C10H13NO4.C6H7N/c2*1-26(27)15-17(16-26)24-28-19-14-23(34-4)22(33-3)13-18(19)25(29-24)31-11-9-30(10-12-31)20-7-5-6-8-21(20)32-2;2*1-15(16)6-8(7-15)13-17-10-5-12(21-3)11(20-2)4-9(10)14(19)18-13;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2;1-5-2-6(3-5)4-7/h2*5-8,13-14,17H,9-12,15-16H2,1-4H3;2*4-5,8H,6-7H2,1-3H3,(H,17,18,19);2-5,12H,6-9H2,1H3;4-5H,11H2,1-3H3;6H,1-3H2
InChIKeyIMWPFOFZDGXKNN-UHFFFAOYSA-N
XLogP19.00
TPSA367.39 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002080.16
LogP ≤ 519.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile?
The IUPAC name of bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile (CID 158745918) is bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile.
What is the SMILES notation for bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile?
The canonical SMILES for bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile is C=C1CC(C#N)C1.COC(=O)c1cc(OC)c(OC)cc1N.COc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC.COc1cc2nc(C3CC(C)(Cl)C3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC.COc1ccccc1N1CCNCC1.
What is the InChIKey of bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile?
The InChIKey is IMWPFOFZDGXKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31ClN4O3.2C15H17ClN2O3.C11H16N2O.C10H13NO4.C6H7N/c2*1-26(27)15-17(16-26)24-28-19-14-23(34-4)22(33-3)13-18(19)25(29-24)31-11-9-30(10-12-31)20-7-5-6-8-21(20)32-2;2*1-15(16)6-8(7-15)13-17-10-5-12(21-3)11(20-2)4-9(10)14(19)18-13;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2;1-5-2-6(3-5)4-7/h2*5-8,13-14,17H,9-12,15-16H2,1-4H3;2*4-5,8H,6-7H2,1-3H3,(H,17,18,19);2-5,12H,6-9H2,1H3;4-5H,11H2,1-3H3;6H,1-3H2.
What are the key properties of bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile?
bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile has a molecular weight of 2080.16 g/mol, XLogP of 19.00, 23 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline);bis(2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one);1-(2-methoxyphenyl)piperazine;methyl 2-amino-4,5-dimethoxybenzoate;3-methylidenecyclobutane-1-carbonitrile is sourced from PubChem (CID 158745918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).