tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate

C23H30Cl2N4O4 — CID 159922696

IUPACtert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(Cl)nc21.CC(C)(C)OC(=O)Nc1cccc(Cl)n1
InChIInChI=1S/C13H17ClN2O2.C10H13ClN2O2/c1-13(2,3)18-12(17)16-8-4-5-9-6-7-10(14)15-11(9)16;1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h6-7H,4-5,8H2,1-3H3;4-6H,1-3H3,(H,12,13,14)
InChIKeyNYPOMVZQBSNGKS-UHFFFAOYSA-N
MW497.42 g/mol
LogP6.50
Rot. Bonds1

About tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate

tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate (PubChem CID 159922696) has the molecular formula C23H30Cl2N4O4 and a molecular weight of 497.42 g/mol. Its IUPAC name is tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate
PubChem CID159922696
Molecular FormulaC23H30Cl2N4O4
Molecular Weight497.42 g/mol
Exact Mass496.16
IUPAC Nametert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(Cl)nc21.CC(C)(C)OC(=O)Nc1cccc(Cl)n1
InChIInChI=1S/C13H17ClN2O2.C10H13ClN2O2/c1-13(2,3)18-12(17)16-8-4-5-9-6-7-10(14)15-11(9)16;1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h6-7H,4-5,8H2,1-3H3;4-6H,1-3H3,(H,12,13,14)
InChIKeyNYPOMVZQBSNGKS-UHFFFAOYSA-N
XLogP6.50
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate (CID 159922696) is tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate is CC(C)(C)OC(=O)N1CCCc2ccc(Cl)nc21.CC(C)(C)OC(=O)Nc1cccc(Cl)n1.
What is the InChIKey of tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate?
The InChIKey is NYPOMVZQBSNGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.C10H13ClN2O2/c1-13(2,3)18-12(17)16-8-4-5-9-6-7-10(14)15-11(9)16;1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h6-7H,4-5,8H2,1-3H3;4-6H,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate?
tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate has a molecular weight of 497.42 g/mol, XLogP of 6.50, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate is sourced from PubChem (CID 159922696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).