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

C33H34ClN5O3 — CID 169018119

IUPAC5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(-c3ccccc3CO)c(Cl)c1)c1ccncc12
InChIInChI=1S/C33H34ClN5O3/c34-30-17-22(7-9-26(30)25-6-2-1-5-24(25)21-40)19-36-12-3-4-15-42-16-14-38-33-28-11-13-37-20-29(28)27-10-8-23(32(35)41)18-31(27)39-33/h1-2,5-11,13,17-18,20,36,40H,3-4,12,14-16,19,21H2,(H2,35,41)(H,38,39)
InChIKeyGNYQNJNQFYUQRV-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.69
Rot. Bonds14

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

5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 169018119) has the molecular formula C33H34ClN5O3 and a molecular weight of 584.12 g/mol. Its IUPAC name is 5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID169018119
Molecular FormulaC33H34ClN5O3
Molecular Weight584.12 g/mol
Exact Mass583.24
IUPAC Name5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(-c3ccccc3CO)c(Cl)c1)c1ccncc12
InChIInChI=1S/C33H34ClN5O3/c34-30-17-22(7-9-26(30)25-6-2-1-5-24(25)21-40)19-36-12-3-4-15-42-16-14-38-33-28-11-13-37-20-29(28)27-10-8-23(32(35)41)18-31(27)39-33/h1-2,5-11,13,17-18,20,36,40H,3-4,12,14-16,19,21H2,(H2,35,41)(H,38,39)
InChIKeyGNYQNJNQFYUQRV-UHFFFAOYSA-N
XLogP5.69
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.69
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-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 169018119) is 5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(-c3ccccc3CO)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is GNYQNJNQFYUQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O3/c34-30-17-22(7-9-26(30)25-6-2-1-5-24(25)21-40)19-36-12-3-4-15-42-16-14-38-33-28-11-13-37-20-29(28)27-10-8-23(32(35)41)18-31(27)39-33/h1-2,5-11,13,17-18,20,36,40H,3-4,12,14-16,19,21H2,(H2,35,41)(H,38,39).
What are the key properties of 5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 584.12 g/mol, XLogP of 5.69, 14 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-4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 169018119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).