5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C28H31N7O2 — CID 171066121

IUPAC5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc1ccc(C3CC3)cn1)c1ccncc12
InChIInChI=1S/C28H31N7O2/c29-27(37)19-5-7-22-24-17-31-12-8-23(24)28(35-25(22)14-19)33-11-1-10-32-26(36)9-13-30-16-21-6-4-20(15-34-21)18-2-3-18/h4-8,12,14-15,17-18,30H,1-3,9-11,13,16H2,(H2,29,37)(H,32,36)(H,33,35)
InChIKeyXYRWHYKUANHBLT-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.25
Rot. Bonds12

About 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066121) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066121
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc1ccc(C3CC3)cn1)c1ccncc12
InChIInChI=1S/C28H31N7O2/c29-27(37)19-5-7-22-24-17-31-12-8-23(24)28(35-25(22)14-19)33-11-1-10-32-26(36)9-13-30-16-21-6-4-20(15-34-21)18-2-3-18/h4-8,12,14-15,17-18,30H,1-3,9-11,13,16H2,(H2,29,37)(H,32,36)(H,33,35)
InChIKeyXYRWHYKUANHBLT-UHFFFAOYSA-N
XLogP3.25
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.25
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-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066121) is 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc1ccc(C3CC3)cn1)c1ccncc12.
What is the InChIKey of 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is XYRWHYKUANHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c29-27(37)19-5-7-22-24-17-31-12-8-23(24)28(35-25(22)14-19)33-11-1-10-32-26(36)9-13-30-16-21-6-4-20(15-34-21)18-2-3-18/h4-8,12,14-15,17-18,30H,1-3,9-11,13,16H2,(H2,29,37)(H,32,36)(H,33,35).
What are the key properties of 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.25, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[(5-cyclopropyl-2-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).