tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate

C22H30N4O3 — CID 78864643

IUPACtert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1Cc1ccccn1
InChIInChI=1S/C22H30N4O3/c1-16-14-19(17(2)26(16)15-18-8-6-7-9-23-18)20(27)24-10-12-25(13-11-24)21(28)29-22(3,4)5/h6-9,14H,10-13,15H2,1-5H3
InChIKeyPHXNVPIWMAMTGO-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 78864643) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate
PubChem CID78864643
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1Cc1ccccn1
InChIInChI=1S/C22H30N4O3/c1-16-14-19(17(2)26(16)15-18-8-6-7-9-23-18)20(27)24-10-12-25(13-11-24)21(28)29-22(3,4)5/h6-9,14H,10-13,15H2,1-5H3
InChIKeyPHXNVPIWMAMTGO-UHFFFAOYSA-N
XLogP3.24
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 39915731
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119545084
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119578814
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
CID 119485504
(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365218
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
2,5-dimethyl-N-(4-methylcyclohexyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39907744
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
2,5-dimethyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86983302
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 4-[2-(dimethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 110312079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate (CID 78864643) is tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate is Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1Cc1ccccn1.
What is the InChIKey of tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is PHXNVPIWMAMTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16-14-19(17(2)26(16)15-18-8-6-7-9-23-18)20(27)24-10-12-25(13-11-24)21(28)29-22(3,4)5/h6-9,14H,10-13,15H2,1-5H3.
What are the key properties of tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 78864643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).