5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C27H29ClN4O4 — CID 164915239

IUPAC5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cl)cc(CO)c1)c1ccncc12
InChIInChI=1S/C27H29ClN4O4/c28-21-12-18(11-19(13-21)17-33)15-29-6-1-2-9-36-10-8-31-26-23-5-7-30-16-24(23)22-4-3-20(27(34)35)14-25(22)32-26/h3-5,7,11-14,16,29,33H,1-2,6,8-10,15,17H2,(H,31,32)(H,34,35)
InChIKeyYVGAYXYYCJPQMU-UHFFFAOYSA-N
MW509.01 g/mol
LogP4.63
Rot. Bonds13

About 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915239) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915239
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Name5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cl)cc(CO)c1)c1ccncc12
InChIInChI=1S/C27H29ClN4O4/c28-21-12-18(11-19(13-21)17-33)15-29-6-1-2-9-36-10-8-31-26-23-5-7-30-16-24(23)22-4-3-20(27(34)35)14-25(22)32-26/h3-5,7,11-14,16,29,33H,1-2,6,8-10,15,17H2,(H,31,32)(H,34,35)
InChIKeyYVGAYXYYCJPQMU-UHFFFAOYSA-N
XLogP4.63
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915239) is 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cl)cc(CO)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is YVGAYXYYCJPQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c28-21-12-18(11-19(13-21)17-33)15-29-6-1-2-9-36-10-8-31-26-23-5-7-30-16-24(23)22-4-3-20(27(34)35)14-25(22)32-26/h3-5,7,11-14,16,29,33H,1-2,6,8-10,15,17H2,(H,31,32)(H,34,35).
What are the key properties of 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 509.01 g/mol, XLogP of 4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-chloro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).