tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate

C21H27N7O5S — CID 172548694

IUPACtert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate
SMILESCOc1ccc2c(ncc3ncnc(N4CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC4)c32)n1
InChIInChI=1S/C21H27N7O5S/c1-21(2,3)33-20(29)26-34(30,31)28-9-5-8-27(10-11-28)19-17-14-6-7-16(32-4)25-18(14)22-12-15(17)23-13-24-19/h6-7,12-13H,5,8-11H2,1-4H3,(H,26,29)
InChIKeySOAQZHPBOPBZNJ-UHFFFAOYSA-N
MW489.56 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate

tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate (PubChem CID 172548694) has the molecular formula C21H27N7O5S and a molecular weight of 489.56 g/mol. Its IUPAC name is tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate
PubChem CID172548694
Molecular FormulaC21H27N7O5S
Molecular Weight489.56 g/mol
Exact Mass489.18
IUPAC Nametert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate
SMILESCOc1ccc2c(ncc3ncnc(N4CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC4)c32)n1
InChIInChI=1S/C21H27N7O5S/c1-21(2,3)33-20(29)26-34(30,31)28-9-5-8-27(10-11-28)19-17-14-6-7-16(32-4)25-18(14)22-12-15(17)23-13-24-19/h6-7,12-13H,5,8-11H2,1-4H3,(H,26,29)
InChIKeySOAQZHPBOPBZNJ-UHFFFAOYSA-N
XLogP1.86
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid
CID 176729313
tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate
CID 166712993
tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide
CID 161098439
methyl N-[4-(3-amino-2-pyridinyl)piperazin-1-yl]sulfonylcarbamate
CID 114461595
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
CID 156824066
methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride
CID 156824065
methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
CID 159465308
tert-butyl N-[2-[1-(7-methoxyquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate
CID 163274875
4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine
CID 165433317
tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
CID 143371287
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
CID 154582894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate (CID 172548694) is tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate is COc1ccc2c(ncc3ncnc(N4CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC4)c32)n1.
What is the InChIKey of tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate?
The InChIKey is SOAQZHPBOPBZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O5S/c1-21(2,3)33-20(29)26-34(30,31)28-9-5-8-27(10-11-28)19-17-14-6-7-16(32-4)25-18(14)22-12-15(17)23-13-24-19/h6-7,12-13H,5,8-11H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate?
tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate has a molecular weight of 489.56 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate is sourced from PubChem (CID 172548694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).