2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid

C42H32N4O5 — CID 58391979

IUPAC2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
SMILESNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(CCc4cccc5ccc(CO)nc45)c-3oc2c1CNc1cccc2cccnc12
InChIInChI=1S/C42H32N4O5/c43-34-19-17-31-37(28-10-1-2-11-29(28)42(49)50)32-18-20-36(48)30(16-14-26-7-3-6-25-13-15-27(23-47)46-38(25)26)40(32)51-41(31)33(34)22-45-35-12-4-8-24-9-5-21-44-39(24)35/h1-13,15,17-21,45,47H,14,16,22-23,43H2,(H,49,50)
InChIKeyYPGDXMGOBYUBRN-UHFFFAOYSA-N
MW672.74 g/mol
LogP7.83
Rot. Bonds9

About 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid

2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid (PubChem CID 58391979) has the molecular formula C42H32N4O5 and a molecular weight of 672.74 g/mol. Its IUPAC name is 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
PubChem CID58391979
Molecular FormulaC42H32N4O5
Molecular Weight672.74 g/mol
Exact Mass672.24
IUPAC Name2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
SMILESNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(CCc4cccc5ccc(CO)nc45)c-3oc2c1CNc1cccc2cccnc12
InChIInChI=1S/C42H32N4O5/c43-34-19-17-31-37(28-10-1-2-11-29(28)42(49)50)32-18-20-36(48)30(16-14-26-7-3-6-25-13-15-27(23-47)46-38(25)26)40(32)51-41(31)33(34)22-45-35-12-4-8-24-9-5-21-44-39(24)35/h1-13,15,17-21,45,47H,14,16,22-23,43H2,(H,49,50)
InChIKeyYPGDXMGOBYUBRN-UHFFFAOYSA-N
XLogP7.83
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid (CID 58391979) is 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid is Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(CCc4cccc5ccc(CO)nc45)c-3oc2c1CNc1cccc2cccnc12.
What is the InChIKey of 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The InChIKey is YPGDXMGOBYUBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O5/c43-34-19-17-31-37(28-10-1-2-11-29(28)42(49)50)32-18-20-36(48)30(16-14-26-7-3-6-25-13-15-27(23-47)46-38(25)26)40(32)51-41(31)33(34)22-45-35-12-4-8-24-9-5-21-44-39(24)35/h1-13,15,17-21,45,47H,14,16,22-23,43H2,(H,49,50).
What are the key properties of 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid has a molecular weight of 672.74 g/mol, XLogP of 7.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 58391979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).