piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate

C23H27ClN6O2 — CID 72704003

IUPACpiperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate
SMILESCc1c(Cl)cnc2c(NCCC3CC3)c3nccc(C(=O)OCN4CCNCC4)c3nc12
InChIInChI=1S/C23H27ClN6O2/c1-14-17(24)12-28-20-18(14)29-19-16(23(31)32-13-30-10-8-25-9-11-30)5-7-27-21(19)22(20)26-6-4-15-2-3-15/h5,7,12,15,25H,2-4,6,8-11,13H2,1H3,(H,26,29)
InChIKeyYHMRJOULRAORFK-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.37
Rot. Bonds7

About piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate

piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate (PubChem CID 72704003) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate.

Molecular Properties

Compound Namepiperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate
PubChem CID72704003
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Namepiperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate
SMILESCc1c(Cl)cnc2c(NCCC3CC3)c3nccc(C(=O)OCN4CCNCC4)c3nc12
InChIInChI=1S/C23H27ClN6O2/c1-14-17(24)12-28-20-18(14)29-19-16(23(31)32-13-30-10-8-25-9-11-30)5-7-27-21(19)22(20)26-6-4-15-2-3-15/h5,7,12,15,25H,2-4,6,8-11,13H2,1H3,(H,26,29)
InChIKeyYHMRJOULRAORFK-UHFFFAOYSA-N
XLogP3.37
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate?
The IUPAC name of piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate (CID 72704003) is piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate.
What is the SMILES notation for piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate?
The canonical SMILES for piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate is Cc1c(Cl)cnc2c(NCCC3CC3)c3nccc(C(=O)OCN4CCNCC4)c3nc12.
What is the InChIKey of piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate?
The InChIKey is YHMRJOULRAORFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-14-17(24)12-28-20-18(14)29-19-16(23(31)32-13-30-10-8-25-9-11-30)5-7-27-21(19)22(20)26-6-4-15-2-3-15/h5,7,12,15,25H,2-4,6,8-11,13H2,1H3,(H,26,29).
What are the key properties of piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate?
piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate has a molecular weight of 454.96 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-ylmethyl 3-chloro-10-(2-cyclopropylethylamino)-4-methylpyrido[3,2-b][1,5]naphthyridine-6-carboxylate is sourced from PubChem (CID 72704003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).