2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid

C21H26N6O3 — CID 176729313

IUPAC2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid
SMILESCOc1ccc2c(ncc3ncnc(N4CCCN(C(=O)O)C(C(C)(C)C)C4)c32)n1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)15-11-26(8-5-9-27(15)20(28)29)19-17-13-6-7-16(30-4)25-18(13)22-10-14(17)23-12-24-19/h6-7,10,12,15H,5,8-9,11H2,1-4H3,(H,28,29)
InChIKeyNHKYIKGZIGOIAG-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.19
Rot. Bonds2

About 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid

2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid (PubChem CID 176729313) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid
PubChem CID176729313
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid
SMILESCOc1ccc2c(ncc3ncnc(N4CCCN(C(=O)O)C(C(C)(C)C)C4)c32)n1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)15-11-26(8-5-9-27(15)20(28)29)19-17-13-6-7-16(30-4)25-18(13)22-10-14(17)23-12-24-19/h6-7,10,12,15H,5,8-9,11H2,1-4H3,(H,28,29)
InChIKeyNHKYIKGZIGOIAG-UHFFFAOYSA-N
XLogP3.19
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid (CID 176729313) is 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid is COc1ccc2c(ncc3ncnc(N4CCCN(C(=O)O)C(C(C)(C)C)C4)c32)n1.
What is the InChIKey of 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is NHKYIKGZIGOIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,3)15-11-26(8-5-9-27(15)20(28)29)19-17-13-6-7-16(30-4)25-18(13)22-10-14(17)23-12-24-19/h6-7,10,12,15H,5,8-9,11H2,1-4H3,(H,28,29).
What are the key properties of 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid?
2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 410.48 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 176729313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).