tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate

C30H39N3O4 — CID 90394634

IUPACtert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate
SMILESCc1cc(COc2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(-n2c(C)ccc2C)c1
InChIInChI=1S/C30H39N3O4/c1-21-16-25(31-28(17-21)33-22(2)10-11-23(33)3)20-36-27-9-7-8-26(18-27)35-19-24-12-14-32(15-13-24)29(34)37-30(4,5)6/h7-11,16-18,24H,12-15,19-20H2,1-6H3
InChIKeyJIBLNYAGVIOMAC-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.40
Rot. Bonds7

About tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 90394634) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID90394634
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nametert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate
SMILESCc1cc(COc2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(-n2c(C)ccc2C)c1
InChIInChI=1S/C30H39N3O4/c1-21-16-25(31-28(17-21)33-22(2)10-11-23(33)3)20-36-27-9-7-8-26(18-27)35-19-24-12-14-32(15-13-24)29(34)37-30(4,5)6/h7-11,16-18,24H,12-15,19-20H2,1-6H3
InChIKeyJIBLNYAGVIOMAC-UHFFFAOYSA-N
XLogP6.40
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate (CID 90394634) is tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate is Cc1cc(COc2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(-n2c(C)ccc2C)c1.
What is the InChIKey of tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is JIBLNYAGVIOMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-21-16-25(31-28(17-21)33-22(2)10-11-23(33)3)20-36-27-9-7-8-26(18-27)35-19-24-12-14-32(15-13-24)29(34)37-30(4,5)6/h7-11,16-18,24H,12-15,19-20H2,1-6H3.
What are the key properties of tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90394634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).