[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C29H28ClN3O5 — CID 3557113

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H28ClN3O5/c30-25-8-4-3-7-24(25)28(35)33-18-21-6-2-1-5-20(21)17-26(33)29(36)38-19-27(34)31-22-9-11-23(12-10-22)32-13-15-37-16-14-32/h1-12,26H,13-19H2,(H,31,34)
InChIKeyKYMKYLVZWGHJAI-UHFFFAOYSA-N
MW534.01 g/mol
LogP3.93
Rot. Bonds6

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 3557113) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID3557113
Molecular FormulaC29H28ClN3O5
Molecular Weight534.01 g/mol
Exact Mass533.17
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H28ClN3O5/c30-25-8-4-3-7-24(25)28(35)33-18-21-6-2-1-5-20(21)17-26(33)29(36)38-19-27(34)31-22-9-11-23(12-10-22)32-13-15-37-16-14-32/h1-12,26H,13-19H2,(H,31,34)
InChIKeyKYMKYLVZWGHJAI-UHFFFAOYSA-N
XLogP3.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 3557113) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is KYMKYLVZWGHJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c30-25-8-4-3-7-24(25)28(35)33-18-21-6-2-1-5-20(21)17-26(33)29(36)38-19-27(34)31-22-9-11-23(12-10-22)32-13-15-37-16-14-32/h1-12,26H,13-19H2,(H,31,34).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 534.01 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 3557113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).