tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate

C38H41ClN4O10 — CID 159199778

IUPACtert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate
SMILESCOCN(C(=O)c1cccnc1Cl)c1ccc(OC(=O)OC(C)(C)C)cc1.COCn1c(=O)c2cccnc2c2cc(OC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C19H21ClN2O5.C19H20N2O5/c1-19(2,3)27-18(24)26-14-9-7-13(8-10-14)22(12-25-4)17(23)15-6-5-11-21-16(15)20;1-19(2,3)26-18(23)25-12-7-8-15-14(10-12)16-13(6-5-9-20-16)17(22)21(15)11-24-4/h5-11H,12H2,1-4H3;5-10H,11H2,1-4H3
InChIKeyKPDHEQLBHXAOBU-UHFFFAOYSA-N
MW749.22 g/mol
LogP7.77
Rot. Bonds8

About tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate

tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate (PubChem CID 159199778) has the molecular formula C38H41ClN4O10 and a molecular weight of 749.22 g/mol. Its IUPAC name is tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate
PubChem CID159199778
Molecular FormulaC38H41ClN4O10
Molecular Weight749.22 g/mol
Exact Mass748.25
IUPAC Nametert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate
SMILESCOCN(C(=O)c1cccnc1Cl)c1ccc(OC(=O)OC(C)(C)C)cc1.COCn1c(=O)c2cccnc2c2cc(OC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C19H21ClN2O5.C19H20N2O5/c1-19(2,3)27-18(24)26-14-9-7-13(8-10-14)22(12-25-4)17(23)15-6-5-11-21-16(15)20;1-19(2,3)26-18(23)25-12-7-8-15-14(10-12)16-13(6-5-9-20-16)17(22)21(15)11-24-4/h5-11H,12H2,1-4H3;5-10H,11H2,1-4H3
InChIKeyKPDHEQLBHXAOBU-UHFFFAOYSA-N
XLogP7.77
TPSA157.61 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.22
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate?
The IUPAC name of tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate (CID 159199778) is tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate?
The canonical SMILES for tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate is COCN(C(=O)c1cccnc1Cl)c1ccc(OC(=O)OC(C)(C)C)cc1.COCn1c(=O)c2cccnc2c2cc(OC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate?
The InChIKey is KPDHEQLBHXAOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5.C19H20N2O5/c1-19(2,3)27-18(24)26-14-9-7-13(8-10-14)22(12-25-4)17(23)15-6-5-11-21-16(15)20;1-19(2,3)26-18(23)25-12-7-8-15-14(10-12)16-13(6-5-9-20-16)17(22)21(15)11-24-4/h5-11H,12H2,1-4H3;5-10H,11H2,1-4H3.
What are the key properties of tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate?
tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate has a molecular weight of 749.22 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl] carbonate;tert-butyl [6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl] carbonate is sourced from PubChem (CID 159199778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).