N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide

C34H34N4O4 — CID 69442574

IUPACN-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
SMILESCOc1ccc(C(=O)NC2C(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)=C(O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C34H34N4O4/c1-37-18-5-19-38(21-20-37)25-14-10-23(11-15-25)34(41)36-31-30(35-33(40)24-12-16-26(42-2)17-13-24)27-8-3-6-22-7-4-9-28(29(22)27)32(31)39/h3-4,6-17,30,39H,5,18-21H2,1-2H3,(H,35,40)(H,36,41)
InChIKeyMOXULGIABKFLRJ-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.13
Rot. Bonds6

About N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide

N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide (PubChem CID 69442574) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
PubChem CID69442574
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC NameN-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
SMILESCOc1ccc(C(=O)NC2C(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)=C(O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C34H34N4O4/c1-37-18-5-19-38(21-20-37)25-14-10-23(11-15-25)34(41)36-31-30(35-33(40)24-12-16-26(42-2)17-13-24)27-8-3-6-22-7-4-9-28(29(22)27)32(31)39/h3-4,6-17,30,39H,5,18-21H2,1-2H3,(H,35,40)(H,36,41)
InChIKeyMOXULGIABKFLRJ-UHFFFAOYSA-N
XLogP5.13
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The IUPAC name of N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide (CID 69442574) is N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The canonical SMILES for N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide is COc1ccc(C(=O)NC2C(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)=C(O)c3cccc4cccc2c34)cc1.
What is the InChIKey of N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The InChIKey is MOXULGIABKFLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-37-18-5-19-38(21-20-37)25-14-10-23(11-15-25)34(41)36-31-30(35-33(40)24-12-16-26(42-2)17-13-24)27-8-3-6-22-7-4-9-28(29(22)27)32(31)39/h3-4,6-17,30,39H,5,18-21H2,1-2H3,(H,35,40)(H,36,41).
What are the key properties of N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide has a molecular weight of 562.67 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 69442574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).