tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C27H46N6O3 — CID 167265058

IUPACtert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(N2CCC(C(=O)N3CCN(C)CC3)CC2(C)C)nn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H46N6O3/c1-20-18-23(28-33(20)22-9-11-31(12-10-22)25(35)36-26(2,3)4)32-13-8-21(19-27(32,5)6)24(34)30-16-14-29(7)15-17-30/h18,21-22H,8-17,19H2,1-7H3
InChIKeyAKFJKGWTHRMBQV-UHFFFAOYSA-N
MW502.70 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167265058) has the molecular formula C27H46N6O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167265058
Molecular FormulaC27H46N6O3
Molecular Weight502.70 g/mol
Exact Mass502.36
IUPAC Nametert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(N2CCC(C(=O)N3CCN(C)CC3)CC2(C)C)nn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H46N6O3/c1-20-18-23(28-33(20)22-9-11-31(12-10-22)25(35)36-26(2,3)4)32-13-8-21(19-27(32,5)6)24(34)30-16-14-29(7)15-17-30/h18,21-22H,8-17,19H2,1-7H3
InChIKeyAKFJKGWTHRMBQV-UHFFFAOYSA-N
XLogP3.53
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[(4R)-4-(hydroxymethyl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166543395
tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167266333
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
tert-butyl 4-[3-(4,4-diethoxy-2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265121
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-[(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265079
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166542724
tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265773
tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265962
CID 166543608
CID 166543608
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 167265058) is tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1cc(N2CCC(C(=O)N3CCN(C)CC3)CC2(C)C)nn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AKFJKGWTHRMBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O3/c1-20-18-23(28-33(20)22-9-11-31(12-10-22)25(35)36-26(2,3)4)32-13-8-21(19-27(32,5)6)24(34)30-16-14-29(7)15-17-30/h18,21-22H,8-17,19H2,1-7H3.
What are the key properties of tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 502.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167265058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).