tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate

C47H42Cl2N4O8 — CID 67251814

IUPACtert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C47H42Cl2N4O8/c1-47(2,3)61-46(57)53-25-34-23-41-40(59-26-42(60-41)31-13-16-35(17-14-31)51-43(54)32-15-18-36(48)37(49)20-32)22-33(34)21-39(53)44(55)52-38(45(56)58-4)19-27-5-9-29(10-6-27)30-11-7-28(24-50)8-12-30/h5-18,20,22-23,38-39,42H,19,21,25-26H2,1-4H3,(H,51,54)(H,52,55)/t38-,39?,42+/m0/s1
InChIKeyRBEUJWGOPWYXII-DHUDCZEASA-N
MW861.78 g/mol
LogP8.86
Rot. Bonds9

About tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate

tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate (PubChem CID 67251814) has the molecular formula C47H42Cl2N4O8 and a molecular weight of 861.78 g/mol. Its IUPAC name is tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
PubChem CID67251814
Molecular FormulaC47H42Cl2N4O8
Molecular Weight861.78 g/mol
Exact Mass860.24
IUPAC Nametert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C47H42Cl2N4O8/c1-47(2,3)61-46(57)53-25-34-23-41-40(59-26-42(60-41)31-13-16-35(17-14-31)51-43(54)32-15-18-36(48)37(49)20-32)22-33(34)21-39(53)44(55)52-38(45(56)58-4)19-27-5-9-29(10-6-27)30-11-7-28(24-50)8-12-30/h5-18,20,22-23,38-39,42H,19,21,25-26H2,1-4H3,(H,51,54)(H,52,55)/t38-,39?,42+/m0/s1
InChIKeyRBEUJWGOPWYXII-DHUDCZEASA-N
XLogP8.86
TPSA156.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.78
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate 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 tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate?
The IUPAC name of tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate (CID 67251814) is tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate.
What is the SMILES notation for tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate?
The canonical SMILES for tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)CO3.
What is the InChIKey of tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate?
The InChIKey is RBEUJWGOPWYXII-DHUDCZEASA-N. The full InChI is InChI=1S/C47H42Cl2N4O8/c1-47(2,3)61-46(57)53-25-34-23-41-40(59-26-42(60-41)31-13-16-35(17-14-31)51-43(54)32-15-18-36(48)37(49)20-32)22-33(34)21-39(53)44(55)52-38(45(56)58-4)19-27-5-9-29(10-6-27)30-11-7-28(24-50)8-12-30/h5-18,20,22-23,38-39,42H,19,21,25-26H2,1-4H3,(H,51,54)(H,52,55)/t38-,39?,42+/m0/s1.
What are the key properties of tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate?
tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate has a molecular weight of 861.78 g/mol, XLogP of 8.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate is sourced from PubChem (CID 67251814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).