3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C30H25N3O5 — CID 54716445

IUPAC3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)CC(Nc2cccc3cccc(N)c23)c2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C30H25N3O5/c1-33-23-11-3-2-8-19(23)29(35)28(30(33)36)24(34)15-22(18-12-13-25-26(14-18)38-16-37-25)32-21-10-5-7-17-6-4-9-20(31)27(17)21/h2-14,22,32,35H,15-16,31H2,1H3
InChIKeyMAKHDQXFWHAQPV-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.13
Rot. Bonds6

About 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54716445) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54716445
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)CC(Nc2cccc3cccc(N)c23)c2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C30H25N3O5/c1-33-23-11-3-2-8-19(23)29(35)28(30(33)36)24(34)15-22(18-12-13-25-26(14-18)38-16-37-25)32-21-10-5-7-17-6-4-9-20(31)27(17)21/h2-14,22,32,35H,15-16,31H2,1H3
InChIKeyMAKHDQXFWHAQPV-UHFFFAOYSA-N
XLogP5.13
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54716445) is 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)CC(Nc2cccc3cccc(N)c23)c2ccc3c(c2)OCO3)c(O)c2ccccc21.
What is the InChIKey of 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is MAKHDQXFWHAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-33-23-11-3-2-8-19(23)29(35)28(30(33)36)24(34)15-22(18-12-13-25-26(14-18)38-16-37-25)32-21-10-5-7-17-6-4-9-20(31)27(17)21/h2-14,22,32,35H,15-16,31H2,1H3.
What are the key properties of 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 507.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54716445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).