tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate

C21H26N6O4 — CID 67975749

IUPACtert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
SMILESCOc1ncc2ccc3c(C(N)=O)nn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2n1
InChIInChI=1S/C21H26N6O4/c1-21(2,3)31-20(29)26-9-7-13(8-10-26)27-17-14(16(25-27)18(22)28)6-5-12-11-23-19(30-4)24-15(12)17/h5-6,11,13H,7-10H2,1-4H3,(H2,22,28)
InChIKeyRFOMABIOVVSGAJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate (PubChem CID 67975749) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
PubChem CID67975749
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Nametert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
SMILESCOc1ncc2ccc3c(C(N)=O)nn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2n1
InChIInChI=1S/C21H26N6O4/c1-21(2,3)31-20(29)26-9-7-13(8-10-26)27-17-14(16(25-27)18(22)28)6-5-12-11-23-19(30-4)24-15(12)17/h5-6,11,13H,7-10H2,1-4H3,(H2,22,28)
InChIKeyRFOMABIOVVSGAJ-UHFFFAOYSA-N
XLogP2.66
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-(3-carbamoyl-8-pyrrolidin-1-ylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
CID 67975453
tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
CID 67975533
1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-8-phenylpyrazolo[4,5-h]quinazoline-3-carboxamide
CID 123593472
tert-butyl 4-[3-carbamoyl-5-(2-fluoro-4-pyridinyl)indazol-1-yl]piperidine-1-carboxylate
CID 175283411
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
5-ethyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 125452272
tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 70873779
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl 4-(2-aminopurin-9-yl)piperidine-1-carboxylate
CID 11381565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate (CID 67975749) is tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate is COc1ncc2ccc3c(C(N)=O)nn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2n1.
What is the InChIKey of tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate?
The InChIKey is RFOMABIOVVSGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-21(2,3)31-20(29)26-9-7-13(8-10-26)27-17-14(16(25-27)18(22)28)6-5-12-11-23-19(30-4)24-15(12)17/h5-6,11,13H,7-10H2,1-4H3,(H2,22,28).
What are the key properties of tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-carbamoyl-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67975749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).