2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride

C30H31ClN4O4 — CID 18940625

IUPAC2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
SMILESCCCNCC1CC(=O)N(Cc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C30H30N4O4.ClH/c1-2-16-31-18-22-17-27(35)32(19-21-10-4-3-5-11-21)25-14-8-9-15-26(25)34(22)28(36)20-33-29(37)23-12-6-7-13-24(23)30(33)38;/h3-15,22,31H,2,16-20H2,1H3;1H
InChIKeyGKMUGIVJYAOJFY-UHFFFAOYSA-N
MW547.06 g/mol
LogP4.04
Rot. Bonds8

About 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride

2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 18940625) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
PubChem CID18940625
Molecular FormulaC30H31ClN4O4
Molecular Weight547.06 g/mol
Exact Mass546.20
IUPAC Name2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
SMILESCCCNCC1CC(=O)N(Cc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C30H30N4O4.ClH/c1-2-16-31-18-22-17-27(35)32(19-21-10-4-3-5-11-21)25-14-8-9-15-26(25)34(22)28(36)20-33-29(37)23-12-6-7-13-24(23)30(33)38;/h3-15,22,31H,2,16-20H2,1H3;1H
InChIKeyGKMUGIVJYAOJFY-UHFFFAOYSA-N
XLogP4.04
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride (CID 18940625) is 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride is CCCNCC1CC(=O)N(Cc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is GKMUGIVJYAOJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4.ClH/c1-2-16-31-18-22-17-27(35)32(19-21-10-4-3-5-11-21)25-14-8-9-15-26(25)34(22)28(36)20-33-29(37)23-12-6-7-13-24(23)30(33)38;/h3-15,22,31H,2,16-20H2,1H3;1H.
What are the key properties of 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 547.06 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 18940625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).