3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C41H46N4O7 — CID 145157748

IUPAC3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCc1ccccc1CN1CC(O)Nc2cc(OCCCOc3cc(/N=C/C4Cc5ccccc5CN4C=O)c(C)cc3OC)c(OC)cc2C1=O
InChIInChI=1S/C41H46N4O7/c1-5-28-11-6-8-13-30(28)23-44-25-40(47)43-35-21-39(37(50-4)19-33(35)41(44)48)52-16-10-15-51-38-20-34(27(2)17-36(38)49-3)42-22-32-18-29-12-7-9-14-31(29)24-45(32)26-46/h6-9,11-14,17,19-22,26,32,40,43,47H,5,10,15-16,18,23-25H2,1-4H3/b42-22+
InChIKeyITVVOXJAZFGROG-KZUBHAMTSA-N
MW706.84 g/mol
LogP6.09
Rot. Bonds14

About 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 145157748) has the molecular formula C41H46N4O7 and a molecular weight of 706.84 g/mol. Its IUPAC name is 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID145157748
Molecular FormulaC41H46N4O7
Molecular Weight706.84 g/mol
Exact Mass706.34
IUPAC Name3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCc1ccccc1CN1CC(O)Nc2cc(OCCCOc3cc(/N=C/C4Cc5ccccc5CN4C=O)c(C)cc3OC)c(OC)cc2C1=O
InChIInChI=1S/C41H46N4O7/c1-5-28-11-6-8-13-30(28)23-44-25-40(47)43-35-21-39(37(50-4)19-33(35)41(44)48)52-16-10-15-51-38-20-34(27(2)17-36(38)49-3)42-22-32-18-29-12-7-9-14-31(29)24-45(32)26-46/h6-9,11-14,17,19-22,26,32,40,43,47H,5,10,15-16,18,23-25H2,1-4H3/b42-22+
InChIKeyITVVOXJAZFGROG-KZUBHAMTSA-N
XLogP6.09
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 145157748) is 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCc1ccccc1CN1CC(O)Nc2cc(OCCCOc3cc(/N=C/C4Cc5ccccc5CN4C=O)c(C)cc3OC)c(OC)cc2C1=O.
What is the InChIKey of 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ITVVOXJAZFGROG-KZUBHAMTSA-N. The full InChI is InChI=1S/C41H46N4O7/c1-5-28-11-6-8-13-30(28)23-44-25-40(47)43-35-21-39(37(50-4)19-33(35)41(44)48)52-16-10-15-51-38-20-34(27(2)17-36(38)49-3)42-22-32-18-29-12-7-9-14-31(29)24-45(32)26-46/h6-9,11-14,17,19-22,26,32,40,43,47H,5,10,15-16,18,23-25H2,1-4H3/b42-22+.
What are the key properties of 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 706.84 g/mol, XLogP of 6.09, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 145157748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).