(4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid

C25H30Cl2N2O4 — CID 143511837

IUPAC(4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid
SMILESCCOc1ccc(C2C[C@@H](C)C3(N)C(=O)NC(C)C3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.O=CO
InChIInChI=1S/C24H28Cl2N2O2.CH2O2/c1-4-30-17-9-10-18(20(26)12-17)19-11-13(2)24(27)22(14(3)28-23(24)29)21(19)15-5-7-16(25)8-6-15;2-1-3/h5-10,12-14,19,21-22H,4,11,27H2,1-3H3,(H,28,29);1H,(H,2,3)/t13-,14?,19?,21+,22?,24?;/m1./s1
InChIKeyUNXMCVIDVJPFAU-LSSRWTFYSA-N
MW493.43 g/mol
LogP4.83
Rot. Bonds4

About (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid

(4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid (PubChem CID 143511837) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid.

Molecular Properties

Compound Name(4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid
PubChem CID143511837
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Name(4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid
SMILESCCOc1ccc(C2C[C@@H](C)C3(N)C(=O)NC(C)C3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.O=CO
InChIInChI=1S/C24H28Cl2N2O2.CH2O2/c1-4-30-17-9-10-18(20(26)12-17)19-11-13(2)24(27)22(14(3)28-23(24)29)21(19)15-5-7-16(25)8-6-15;2-1-3/h5-10,12-14,19,21-22H,4,11,27H2,1-3H3,(H,28,29);1H,(H,2,3)/t13-,14?,19?,21+,22?,24?;/m1./s1
InChIKeyUNXMCVIDVJPFAU-LSSRWTFYSA-N
XLogP4.83
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid?
The IUPAC name of (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid (CID 143511837) is (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid.
What is the SMILES notation for (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid?
The canonical SMILES for (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid is CCOc1ccc(C2C[C@@H](C)C3(N)C(=O)NC(C)C3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.O=CO.
What is the InChIKey of (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid?
The InChIKey is UNXMCVIDVJPFAU-LSSRWTFYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2.CH2O2/c1-4-30-17-9-10-18(20(26)12-17)19-11-13(2)24(27)22(14(3)28-23(24)29)21(19)15-5-7-16(25)8-6-15;2-1-3/h5-10,12-14,19,21-22H,4,11,27H2,1-3H3,(H,28,29);1H,(H,2,3)/t13-,14?,19?,21+,22?,24?;/m1./s1.
What are the key properties of (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid?
(4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid has a molecular weight of 493.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7a-amino-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;formic acid is sourced from PubChem (CID 143511837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).