tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C29H37N7O5S — CID 146011974

IUPACtert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)N4CCCCC4)cc3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C29H37N7O5S/c1-28(2,3)41-27(38)34-19-13-29(12-15-30,14-20-34)36-23-11-16-31-26(37)24(23)25(33-36)32-21-7-9-22(10-8-21)42(39,40)35-17-5-4-6-18-35/h7-11,16,24H,4-6,12-14,17-20H2,1-3H3,(H,32,33)
InChIKeyIQUREQHGAUJRAH-UHFFFAOYSA-N
MW595.73 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011974) has the molecular formula C29H37N7O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011974
Molecular FormulaC29H37N7O5S
Molecular Weight595.73 g/mol
Exact Mass595.26
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)N4CCCCC4)cc3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C29H37N7O5S/c1-28(2,3)41-27(38)34-19-13-29(12-15-30,14-20-34)36-23-11-16-31-26(37)24(23)25(33-36)32-21-7-9-22(10-8-21)42(39,40)35-17-5-4-6-18-35/h7-11,16,24H,4-6,12-14,17-20H2,1-3H3,(H,32,33)
InChIKeyIQUREQHGAUJRAH-UHFFFAOYSA-N
XLogP3.51
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011974) is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)N4CCCCC4)cc3)C3C(=O)N=CC=C32)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is IQUREQHGAUJRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O5S/c1-28(2,3)41-27(38)34-19-13-29(12-15-30,14-20-34)36-23-11-16-31-26(37)24(23)25(33-36)32-21-7-9-22(10-8-21)42(39,40)35-17-5-4-6-18-35/h7-11,16,24H,4-6,12-14,17-20H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 595.73 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).