10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid

C29H30N2O7 — CID 67280069

IUPAC10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
SMILESCOc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CN3CCN(Cc4ccccc4)CC3)c1O2
InChIInChI=1S/C29H30N2O7/c1-17-13-22(32)21(16-31-11-9-30(10-12-31)15-19-7-5-4-6-8-19)26-24(17)29(35)38-25-18(2)23(36-3)14-20(28(33)34)27(25)37-26/h4-8,13-14,32H,9-12,15-16H2,1-3H3,(H,33,34)
InChIKeyPGLNAUXDDNKMQT-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.36
Rot. Bonds6

About 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid

10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid (PubChem CID 67280069) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid.

Molecular Properties

Compound Name10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
PubChem CID67280069
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Name10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
SMILESCOc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CN3CCN(Cc4ccccc4)CC3)c1O2
InChIInChI=1S/C29H30N2O7/c1-17-13-22(32)21(16-31-11-9-30(10-12-31)15-19-7-5-4-6-8-19)26-24(17)29(35)38-25-18(2)23(36-3)14-20(28(33)34)27(25)37-26/h4-8,13-14,32H,9-12,15-16H2,1-3H3,(H,33,34)
InChIKeyPGLNAUXDDNKMQT-UHFFFAOYSA-N
XLogP4.36
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid?
The IUPAC name of 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid (CID 67280069) is 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid.
What is the SMILES notation for 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid?
The canonical SMILES for 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid is COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CN3CCN(Cc4ccccc4)CC3)c1O2.
What is the InChIKey of 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid?
The InChIKey is PGLNAUXDDNKMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-17-13-22(32)21(16-31-11-9-30(10-12-31)15-19-7-5-4-6-8-19)26-24(17)29(35)38-25-18(2)23(36-3)14-20(28(33)34)27(25)37-26/h4-8,13-14,32H,9-12,15-16H2,1-3H3,(H,33,34).
What are the key properties of 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid?
10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid is sourced from PubChem (CID 67280069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).