methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate

C49H44Cl2N6O9S2 — CID 87324968

About methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate

methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate (PubChem CID 87324968) has the molecular formula C49H44Cl2N6O9S2 and a molecular weight of 995.96 g/mol. Its IUPAC name is methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate
• PubChem CID: 87324968
• Molecular Formula: C49H44Cl2N6O9S2
• Molecular Weight: 995.96 g/mol
• Exact Mass: 994.20
• IUPAC Name: methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate
• SMILES: CCNC(=O)Nc1nc(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)NC(Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)OC)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)s1
• InChI: InChI=1S/C49H44Cl2N6O9S2/c1-4-53-48(60)56-49-55-46(28(2)67-49)68(61,62)57-25-36-23-43-42(65-27-44(66-43)34-14-16-37(17-15-34)64-26-31-9-18-38(50)39(51)19-31)22-35(36)21-41(57)45(58)54-40(47(59)63-3)20-29-5-10-32(11-6-29)33-12-7-30(24-52)8-13-33/h5-19,22-23,40-41,44H,4,20-21,25-27H2,1-3H3,(H,54,58)(H2,53,55,56,60)/t40?,41-,44+/m0/s1
• InChIKey: IJNCIBJEKHGGCI-XSTHAYRHSA-N
• XLogP: 8.55
• TPSA: 198.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.96
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate (CID 87324968) is methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate is CCNC(=O)Nc1nc(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)NC(Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)OC)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)s1.

What is the InChIKey of methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?

The InChIKey is IJNCIBJEKHGGCI-XSTHAYRHSA-N. The full InChI is InChI=1S/C49H44Cl2N6O9S2/c1-4-53-48(60)56-49-55-46(28(2)67-49)68(61,62)57-25-36-23-43-42(65-27-44(66-43)34-14-16-37(17-15-34)64-26-31-9-18-38(50)39(51)19-31)22-35(36)21-41(57)45(58)54-40(47(59)63-3)20-29-5-10-32(11-6-29)33-12-7-30(24-52)8-13-33/h5-19,22-23,40-41,44H,4,20-21,25-27H2,1-3H3,(H,54,58)(H2,53,55,56,60)/t40?,41-,44+/m0/s1.

What are the key properties of methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?

methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate has a molecular weight of 995.96 g/mol, XLogP of 8.55, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate is sourced from PubChem (CID 87324968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).