benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate

C32H28N6O3 — CID 45254979

IUPACbenzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCN(C(=O)OCc3ccccc3)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C32H28N6O3/c1-36-28-19-34-27-12-11-26(23-17-22-9-5-6-10-25(22)33-18-23)35-29(27)30(28)38(31(36)39)24-13-15-37(16-14-24)32(40)41-20-21-7-3-2-4-8-21/h2-12,17-19,24H,13-16,20H2,1H3
InChIKeyCEKMLZOMYGMYFK-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.47
Rot. Bonds4

About benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate

benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate (PubChem CID 45254979) has the molecular formula C32H28N6O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate
PubChem CID45254979
Molecular FormulaC32H28N6O3
Molecular Weight544.62 g/mol
Exact Mass544.22
IUPAC Namebenzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCN(C(=O)OCc3ccccc3)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C32H28N6O3/c1-36-28-19-34-27-12-11-26(23-17-22-9-5-6-10-25(22)33-18-23)35-29(27)30(28)38(31(36)39)24-13-15-37(16-14-24)32(40)41-20-21-7-3-2-4-8-21/h2-12,17-19,24H,13-16,20H2,1H3
InChIKeyCEKMLZOMYGMYFK-UHFFFAOYSA-N
XLogP5.47
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate (CID 45254979) is benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate is Cn1c(=O)n(C2CCN(C(=O)OCc3ccccc3)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21.
What is the InChIKey of benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is CEKMLZOMYGMYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O3/c1-36-28-19-34-27-12-11-26(23-17-22-9-5-6-10-25(22)33-18-23)35-29(27)30(28)38(31(36)39)24-13-15-37(16-14-24)32(40)41-20-21-7-3-2-4-8-21/h2-12,17-19,24H,13-16,20H2,1H3.
What are the key properties of benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate?
benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 45254979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).