tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate

C21H34N6O3 — CID 91960631

IUPACtert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate
SMILESCc1nn(C(C)C)c2cnn(CCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C21H34N6O3/c1-14(2)27-17-13-22-26(19(17)15(3)24-27)12-9-18(28)25-10-7-16(8-11-25)23-20(29)30-21(4,5)6/h13-14,16H,7-12H2,1-6H3,(H,23,29)
InChIKeyOIXHDZCIPXAPSF-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate (PubChem CID 91960631) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate
PubChem CID91960631
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Nametert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate
SMILESCc1nn(C(C)C)c2cnn(CCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C21H34N6O3/c1-14(2)27-17-13-22-26(19(17)15(3)24-27)12-9-18(28)25-10-7-16(8-11-25)23-20(29)30-21(4,5)6/h13-14,16H,7-12H2,1-6H3,(H,23,29)
InChIKeyOIXHDZCIPXAPSF-UHFFFAOYSA-N
XLogP3.03
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
CID 124703982
N-methoxy-N-methyl-3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960632
tert-butyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 52622771
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 25250198
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 91960246
tert-butyl N-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 55868243
tert-butyl N-[1-[3-[3-(dimethylamino)-2-oxoquinoxalin-1-yl]propanoyl]piperidin-4-yl]carbamate
CID 91951145
tert-butyl N-[2-[[1-(3-chloropropanoyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108558894
tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
N-cyclododecyl-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960258
tert-butyl N-[(3R)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]carbamate
CID 70792371
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate (CID 91960631) is tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate is Cc1nn(C(C)C)c2cnn(CCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate?
The InChIKey is OIXHDZCIPXAPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-14(2)27-17-13-22-26(19(17)15(3)24-27)12-9-18(28)25-10-7-16(8-11-25)23-20(29)30-21(4,5)6/h13-14,16H,7-12H2,1-6H3,(H,23,29).
What are the key properties of tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 91960631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).