butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate

C23H22Cl2N2O3 — CID 18698311

IUPACbutyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate
SMILESCCCCOC(=O)CC(NC(=O)c1ccc2c(Cl)cnc(Cl)c2c1)c1ccccc1
InChIInChI=1S/C23H22Cl2N2O3/c1-2-3-11-30-21(28)13-20(15-7-5-4-6-8-15)27-23(29)16-9-10-17-18(12-16)22(25)26-14-19(17)24/h4-10,12,14,20H,2-3,11,13H2,1H3,(H,27,29)
InChIKeyHWHNDQRGAGRQNZ-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.75
Rot. Bonds8

About butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate

butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate (PubChem CID 18698311) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate
PubChem CID18698311
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Namebutyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate
SMILESCCCCOC(=O)CC(NC(=O)c1ccc2c(Cl)cnc(Cl)c2c1)c1ccccc1
InChIInChI=1S/C23H22Cl2N2O3/c1-2-3-11-30-21(28)13-20(15-7-5-4-6-8-15)27-23(29)16-9-10-17-18(12-16)22(25)26-14-19(17)24/h4-10,12,14,20H,2-3,11,13H2,1H3,(H,27,29)
InChIKeyHWHNDQRGAGRQNZ-UHFFFAOYSA-N
XLogP5.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate (CID 18698311) is butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate is CCCCOC(=O)CC(NC(=O)c1ccc2c(Cl)cnc(Cl)c2c1)c1ccccc1.
What is the InChIKey of butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is HWHNDQRGAGRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-2-3-11-30-21(28)13-20(15-7-5-4-6-8-15)27-23(29)16-9-10-17-18(12-16)22(25)26-14-19(17)24/h4-10,12,14,20H,2-3,11,13H2,1H3,(H,27,29).
What are the key properties of butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate?
butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 445.35 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(1,4-dichloroisoquinoline-7-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 18698311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).