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

C27H30FN5O3 — CID 164915031

IUPAC5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(F)cc(CO)c1)c1ccncc12
InChIInChI=1S/C27H30FN5O3/c28-21-12-18(11-19(13-21)17-34)15-30-6-1-2-9-36-10-8-32-27-23-5-7-31-16-24(23)22-4-3-20(26(29)35)14-25(22)33-27/h3-5,7,11-14,16,30,34H,1-2,6,8-10,15,17H2,(H2,29,35)(H,32,33)
InChIKeyNQBZANYXIXJZEH-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.51
Rot. Bonds13

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

5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915031) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915031
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(F)cc(CO)c1)c1ccncc12
InChIInChI=1S/C27H30FN5O3/c28-21-12-18(11-19(13-21)17-34)15-30-6-1-2-9-36-10-8-32-27-23-5-7-31-16-24(23)22-4-3-20(26(29)35)14-25(22)33-27/h3-5,7,11-14,16,30,34H,1-2,6,8-10,15,17H2,(H2,29,35)(H,32,33)
InChIKeyNQBZANYXIXJZEH-UHFFFAOYSA-N
XLogP3.51
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.51
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-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915031) is 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(F)cc(CO)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is NQBZANYXIXJZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c28-21-12-18(11-19(13-21)17-34)15-30-6-1-2-9-36-10-8-32-27-23-5-7-31-16-24(23)22-4-3-20(26(29)35)14-25(22)33-27/h3-5,7,11-14,16,30,34H,1-2,6,8-10,15,17H2,(H2,29,35)(H,32,33).
What are the key properties of 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.51, 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-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).