ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate

C25H29N5O4 — CID 143764592

IUPACethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)nc1
InChIInChI=1S/C25H29N5O4/c1-2-34-25(33)17-8-9-20(28-16-17)30-14-12-29(13-15-30)11-5-10-27-22-21(26)23(31)18-6-3-4-7-19(18)24(22)32/h3-4,6-9,16,27H,2,5,10-15,26H2,1H3
InChIKeyAWUQNAVIUHIPEB-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.61
Rot. Bonds8

About ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 143764592) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID143764592
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nameethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)nc1
InChIInChI=1S/C25H29N5O4/c1-2-34-25(33)17-8-9-20(28-16-17)30-14-12-29(13-15-30)11-5-10-27-22-21(26)23(31)18-6-3-4-7-19(18)24(22)32/h3-4,6-9,16,27H,2,5,10-15,26H2,1H3
InChIKeyAWUQNAVIUHIPEB-UHFFFAOYSA-N
XLogP1.61
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate (CID 143764592) is ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is AWUQNAVIUHIPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-2-34-25(33)17-8-9-20(28-16-17)30-14-12-29(13-15-30)11-5-10-27-22-21(26)23(31)18-6-3-4-7-19(18)24(22)32/h3-4,6-9,16,27H,2,5,10-15,26H2,1H3.
What are the key properties of ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 143764592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).