tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate

C28H31N3O4 — CID 171549962

IUPACtert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate
SMILESCOc1cc(C)c2[nH]c(=O)c3ncccc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H31N3O4/c1-16-14-21(34-6)22(23-20-8-7-13-29-25(20)26(32)31-24(16)23)19-11-9-18(10-12-19)17(2)15-30-27(33)35-28(3,4)5/h7-14,17H,15H2,1-6H3,(H,30,33)(H,31,32)
InChIKeyMLBGNCSFHNKLSK-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate

tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate (PubChem CID 171549962) 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[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate
PubChem CID171549962
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nametert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate
SMILESCOc1cc(C)c2[nH]c(=O)c3ncccc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H31N3O4/c1-16-14-21(34-6)22(23-20-8-7-13-29-25(20)26(32)31-24(16)23)19-11-9-18(10-12-19)17(2)15-30-27(33)35-28(3,4)5/h7-14,17H,15H2,1-6H3,(H,30,33)(H,31,32)
InChIKeyMLBGNCSFHNKLSK-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[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate
CID 171549918
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
tert-butyl N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67448652
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
1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride
CID 175751761
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-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate
CID 174316675
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[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate (CID 171549962) is tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]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[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate is COc1cc(C)c2[nH]c(=O)c3ncccc3c2c1-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[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate?
The InChIKey is MLBGNCSFHNKLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-16-14-21(34-6)22(23-20-8-7-13-29-25(20)26(32)31-24(16)23)19-11-9-18(10-12-19)17(2)15-30-27(33)35-28(3,4)5/h7-14,17H,15H2,1-6H3,(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[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate?
tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]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[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 171549962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).