benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate

C20H19ClN4O2 — CID 168978371

IUPACbenzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cnc3nc(Cl)ccc3c2)CC1
InChIInChI=1S/C20H19ClN4O2/c21-18-7-6-16-12-17(13-22-19(16)23-18)24-8-10-25(11-9-24)20(26)27-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeySMQWPECVXNDBLX-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.74
Rot. Bonds3

About benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate

benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate (PubChem CID 168978371) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate
PubChem CID168978371
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Namebenzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cnc3nc(Cl)ccc3c2)CC1
InChIInChI=1S/C20H19ClN4O2/c21-18-7-6-16-12-17(13-22-19(16)23-18)24-8-10-25(11-9-24)20(26)27-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeySMQWPECVXNDBLX-UHFFFAOYSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
CID 133397558
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl aziridine-1-carboxylate;silane
CID 158496499
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 170625819
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
benzyl 4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboxylate
CID 133397587
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 102257694

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate (CID 168978371) is benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cnc3nc(Cl)ccc3c2)CC1.
What is the InChIKey of benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate?
The InChIKey is SMQWPECVXNDBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-18-7-6-16-12-17(13-22-19(16)23-18)24-8-10-25(11-9-24)20(26)27-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2.
What are the key properties of benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate?
benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 168978371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).