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

C26H28N6O3 — CID 67975533

IUPACtert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(C(N)=O)c3ccc4cnc(-c5ccccc5)nc4c32)CC1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)35-25(34)31-13-11-18(12-14-31)32-22-19(21(30-32)23(27)33)10-9-17-15-28-24(29-20(17)22)16-7-5-4-6-8-16/h4-10,15,18H,11-14H2,1-3H3,(H2,27,33)
InChIKeyKWMUCYVRBYSZLZ-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.32
Rot. Bonds3

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

tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate (PubChem CID 67975533) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
PubChem CID67975533
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Nametert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(C(N)=O)c3ccc4cnc(-c5ccccc5)nc4c32)CC1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)35-25(34)31-13-11-18(12-14-31)32-22-19(21(30-32)23(27)33)10-9-17-15-28-24(29-20(17)22)16-7-5-4-6-8-16/h4-10,15,18H,11-14H2,1-3H3,(H2,27,33)
InChIKeyKWMUCYVRBYSZLZ-UHFFFAOYSA-N
XLogP4.32
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-8-methoxypyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate
CID 67975749
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-5-(2-fluoro-4-pyridinyl)indazol-1-yl]piperidine-1-carboxylate
CID 175283411
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339572
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
CID 25194500
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate (CID 67975533) is tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(C(N)=O)c3ccc4cnc(-c5ccccc5)nc4c32)CC1.
What is the InChIKey of tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate?
The InChIKey is KWMUCYVRBYSZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-26(2,3)35-25(34)31-13-11-18(12-14-31)32-22-19(21(30-32)23(27)33)10-9-17-15-28-24(29-20(17)22)16-7-5-4-6-8-16/h4-10,15,18H,11-14H2,1-3H3,(H2,27,33).
What are the key properties of tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-carbamoyl-8-phenylpyrazolo[4,5-h]quinazolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67975533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).