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

C30H34N6O3 — CID 164915303

IUPAC5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESCOCc1cc(CC#N)cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)c1
InChIInChI=1S/C30H34N6O3/c1-38-20-23-15-21(6-8-31)14-22(16-23)18-33-9-2-3-12-39-13-11-35-30-26-7-10-34-19-27(26)25-5-4-24(29(32)37)17-28(25)36-30/h4-5,7,10,14-17,19,33H,2-3,6,9,11-13,18,20H2,1H3,(H2,32,37)(H,35,36)
InChIKeyOHZYECRAEHSCIB-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.09
Rot. Bonds15

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

5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915303) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915303
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESCOCc1cc(CC#N)cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)c1
InChIInChI=1S/C30H34N6O3/c1-38-20-23-15-21(6-8-31)14-22(16-23)18-33-9-2-3-12-39-13-11-35-30-26-7-10-34-19-27(26)25-5-4-24(29(32)37)17-28(25)36-30/h4-5,7,10,14-17,19,33H,2-3,6,9,11-13,18,20H2,1H3,(H2,32,37)(H,35,36)
InChIKeyOHZYECRAEHSCIB-UHFFFAOYSA-N
XLogP4.09
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915303) is 5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is COCc1cc(CC#N)cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)c1.
What is the InChIKey of 5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is OHZYECRAEHSCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-38-20-23-15-21(6-8-31)14-22(16-23)18-33-9-2-3-12-39-13-11-35-30-26-7-10-34-19-27(26)25-5-4-24(29(32)37)17-28(25)36-30/h4-5,7,10,14-17,19,33H,2-3,6,9,11-13,18,20H2,1H3,(H2,32,37)(H,35,36).
What are the key properties of 5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(cyanomethyl)-5-(methoxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).