tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate

C28H31N3O4 — CID 171549918

IUPACtert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate
SMILESCOc1cc(C)c2[nH]c(=O)c3ccncc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H31N3O4/c1-16-13-22(34-6)23(24-21-15-29-12-11-20(21)26(32)31-25(16)24)19-9-7-18(8-10-19)17(2)14-30-27(33)35-28(3,4)5/h7-13,15,17H,14H2,1-6H3,(H,30,33)(H,31,32)
InChIKeyKGUHUTJHYJPAFI-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate

tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate (PubChem CID 171549918) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate
PubChem CID171549918
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nametert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate
SMILESCOc1cc(C)c2[nH]c(=O)c3ccncc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H31N3O4/c1-16-13-22(34-6)23(24-21-15-29-12-11-20(21)26(32)31-25(16)24)19-9-7-18(8-10-19)17(2)14-30-27(33)35-28(3,4)5/h7-13,15,17H,14H2,1-6H3,(H,30,33)(H,31,32)
InChIKeyKGUHUTJHYJPAFI-UHFFFAOYSA-N
XLogP5.69
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate
CID 171549962
tert-butyl N-[2-[4-(6-methoxy-3,8-dimethyl-2-oxo-1H-quinolin-5-yl)phenyl]propyl]carbamate
CID 175288326
tert-butyl N-[2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67450206
10-(4-butan-2-ylphenyl)-9-hydroxy-7-methyl-6H-benzo[c][2,6]naphthyridin-5-one
CID 174315658
tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67448685
2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid
CID 118194188
tert-butyl N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67448652
10-[4-(1-aminopropan-2-yl)phenyl]-7-methyl-6,8-dihydropyrido[4,3-c][1,7]naphthyridine-5,9-dione
CID 171549742
tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate
CID 67448905
tert-butyl N-[2-[4-(8-amino-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-9-yl)phenyl]propyl]carbamate
CID 171549780
tert-butyl N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate
CID 67449971
9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67450415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate (CID 171549918) is tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate is COc1cc(C)c2[nH]c(=O)c3ccncc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate?
The InChIKey is KGUHUTJHYJPAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-16-13-22(34-6)23(24-21-15-29-12-11-20(21)26(32)31-25(16)24)19-9-7-18(8-10-19)17(2)14-30-27(33)35-28(3,4)5/h7-13,15,17H,14H2,1-6H3,(H,30,33)(H,31,32).
What are the key properties of tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate?
tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate has a molecular weight of 473.57 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 171549918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).