tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate

C23H28N4O4 — CID 69171278

IUPACtert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate
SMILESCOc1cc2ncc3c(N)nc(C4CCN(C(=O)OC(C)(C)C)C4)cc3c2cc1OC
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-22(28)27-7-6-13(12-27)17-8-14-15-9-19(29-4)20(30-5)10-18(15)25-11-16(14)21(24)26-17/h8-11,13H,6-7,12H2,1-5H3,(H2,24,26)
InChIKeyUMPZHLBECOSMJF-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 69171278) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate
PubChem CID69171278
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nametert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate
SMILESCOc1cc2ncc3c(N)nc(C4CCN(C(=O)OC(C)(C)C)C4)cc3c2cc1OC
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-22(28)27-7-6-13(12-27)17-8-14-15-9-19(29-4)20(30-5)10-18(15)25-11-16(14)21(24)26-17/h8-11,13H,6-7,12H2,1-5H3,(H2,24,26)
InChIKeyUMPZHLBECOSMJF-UHFFFAOYSA-N
XLogP4.11
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 3-[6-(2-methoxy-4,6-dimethylphenyl)pyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate
CID 171085766
tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 66889503
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-(6-amino-2-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 138571293
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate (CID 69171278) is tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate is COc1cc2ncc3c(N)nc(C4CCN(C(=O)OC(C)(C)C)C4)cc3c2cc1OC.
What is the InChIKey of tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is UMPZHLBECOSMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)31-22(28)27-7-6-13(12-27)17-8-14-15-9-19(29-4)20(30-5)10-18(15)25-11-16(14)21(24)26-17/h8-11,13H,6-7,12H2,1-5H3,(H2,24,26).
What are the key properties of tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69171278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).