methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate

C84H113N9O11 — CID 165090520

IUPACmethyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate
SMILESCCN(c1cc(N2Cc3ccc(N)cc3C2)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccc(NC4CCOCC4)cc3C2)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1ccc2c(c1)CN(c1cc(C(=O)OC)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1
InChIInChI=1S/C31H43N3O4.C29H39N3O4.C24H31N3O3/c1-5-33(25-9-13-37-14-10-25)27-8-7-23-20-32(21-24(23)17-27)28-18-29(31(35)36-4)22(3)30(19-28)34(6-2)26-11-15-38-16-12-26;1-4-32(25-9-13-36-14-10-25)28-17-26(16-27(20(28)2)29(33)34-3)31-18-21-5-6-24(15-22(21)19-31)30-23-7-11-35-12-8-23;1-4-27(20-7-9-30-10-8-20)23-13-21(12-22(16(23)2)24(28)29-3)26-14-17-5-6-19(25)11-18(17)15-26/h7-8,17-19,25-26H,5-6,9-16,20-21H2,1-4H3;5-6,15-17,23,25,30H,4,7-14,18-19H2,1-3H3;5-6,11-13,20H,4,7-10,14-15,25H2,1-3H3
InChIKeyWPTJKBAHBXPPTL-UHFFFAOYSA-N
MW1424.88 g/mol
LogP14.10
Rot. Bonds20

About methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate

methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate (PubChem CID 165090520) has the molecular formula C84H113N9O11 and a molecular weight of 1424.88 g/mol. Its IUPAC name is methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate
PubChem CID165090520
Molecular FormulaC84H113N9O11
Molecular Weight1424.88 g/mol
Exact Mass1423.86
IUPAC Namemethyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate
SMILESCCN(c1cc(N2Cc3ccc(N)cc3C2)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccc(NC4CCOCC4)cc3C2)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1ccc2c(c1)CN(c1cc(C(=O)OC)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1
InChIInChI=1S/C31H43N3O4.C29H39N3O4.C24H31N3O3/c1-5-33(25-9-13-37-14-10-25)27-8-7-23-20-32(21-24(23)17-27)28-18-29(31(35)36-4)22(3)30(19-28)34(6-2)26-11-15-38-16-12-26;1-4-32(25-9-13-36-14-10-25)28-17-26(16-27(20(28)2)29(33)34-3)31-18-21-5-6-24(15-22(21)19-31)30-23-7-11-35-12-8-23;1-4-27(20-7-9-30-10-8-20)23-13-21(12-22(16(23)2)24(28)29-3)26-14-17-5-6-19(25)11-18(17)15-26/h7-8,17-19,25-26H,5-6,9-16,20-21H2,1-4H3;5-6,15-17,23,25,30H,4,7-14,18-19H2,1-3H3;5-6,11-13,20H,4,7-10,14-15,25H2,1-3H3
InChIKeyWPTJKBAHBXPPTL-UHFFFAOYSA-N
XLogP14.10
TPSA185.78 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.88
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate?
The IUPAC name of methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate (CID 165090520) is methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate?
The canonical SMILES for methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate is CCN(c1cc(N2Cc3ccc(N)cc3C2)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccc(NC4CCOCC4)cc3C2)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1ccc2c(c1)CN(c1cc(C(=O)OC)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1.
What is the InChIKey of methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate?
The InChIKey is WPTJKBAHBXPPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4.C29H39N3O4.C24H31N3O3/c1-5-33(25-9-13-37-14-10-25)27-8-7-23-20-32(21-24(23)17-27)28-18-29(31(35)36-4)22(3)30(19-28)34(6-2)26-11-15-38-16-12-26;1-4-32(25-9-13-36-14-10-25)28-17-26(16-27(20(28)2)29(33)34-3)31-18-21-5-6-24(15-22(21)19-31)30-23-7-11-35-12-8-23;1-4-27(20-7-9-30-10-8-20)23-13-21(12-22(16(23)2)24(28)29-3)26-14-17-5-6-19(25)11-18(17)15-26/h7-8,17-19,25-26H,5-6,9-16,20-21H2,1-4H3;5-6,15-17,23,25,30H,4,7-14,18-19H2,1-3H3;5-6,11-13,20H,4,7-10,14-15,25H2,1-3H3.
What are the key properties of methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate?
methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate has a molecular weight of 1424.88 g/mol, XLogP of 14.10, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate is sourced from PubChem (CID 165090520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).