2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid

C50H47Cl2N3O6 — CID 76761582

IUPAC2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid
SMILESCCC(c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)NC(Cc1ccc(-c2cc(C)ncc2C)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C50H47Cl2N3O6/c1-4-44(35-8-6-5-7-9-35)55-27-38-25-47-46(60-29-48(61-47)36-15-17-39(18-16-36)59-28-33-12-19-41(51)42(52)21-33)24-37(38)23-45(55)49(56)54-43(50(57)58)22-32-10-13-34(14-11-32)40-20-31(3)53-26-30(40)2/h5-21,24-26,43-45,48H,4,22-23,27-29H2,1-3H3,(H,54,56)(H,57,58)
InChIKeyZGRQQVZJOKXWSR-UHFFFAOYSA-N
MW856.85 g/mol
LogP10.45
Rot. Bonds13

About 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid

2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 76761582) has the molecular formula C50H47Cl2N3O6 and a molecular weight of 856.85 g/mol. Its IUPAC name is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid
PubChem CID76761582
Molecular FormulaC50H47Cl2N3O6
Molecular Weight856.85 g/mol
Exact Mass855.28
IUPAC Name2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid
SMILESCCC(c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)NC(Cc1ccc(-c2cc(C)ncc2C)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C50H47Cl2N3O6/c1-4-44(35-8-6-5-7-9-35)55-27-38-25-47-46(60-29-48(61-47)36-15-17-39(18-16-36)59-28-33-12-19-41(51)42(52)21-33)24-37(38)23-45(55)49(56)54-43(50(57)58)22-32-10-13-34(14-11-32)40-20-31(3)53-26-30(40)2/h5-21,24-26,43-45,48H,4,22-23,27-29H2,1-3H3,(H,54,56)(H,57,58)
InChIKeyZGRQQVZJOKXWSR-UHFFFAOYSA-N
XLogP10.45
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.85
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The IUPAC name of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 76761582) is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid is CCC(c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)NC(Cc1ccc(-c2cc(C)ncc2C)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The InChIKey is ZGRQQVZJOKXWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47Cl2N3O6/c1-4-44(35-8-6-5-7-9-35)55-27-38-25-47-46(60-29-48(61-47)36-15-17-39(18-16-36)59-28-33-12-19-41(51)42(52)21-33)24-37(38)23-45(55)49(56)54-43(50(57)58)22-32-10-13-34(14-11-32)40-20-31(3)53-26-30(40)2/h5-21,24-26,43-45,48H,4,22-23,27-29H2,1-3H3,(H,54,56)(H,57,58).
What are the key properties of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid?
2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 856.85 g/mol, XLogP of 10.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 76761582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).