tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C28H36N4O3S — CID 177173027

IUPACtert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCC(CO)C3)c2s1
InChIInChI=1S/C28H36N4O3S/c1-19-15-24-26(36-19)25(32-10-9-20(17-32)18-33)16-23(29-24)21-5-7-22(8-6-21)30-11-13-31(14-12-30)27(34)35-28(2,3)4/h5-8,15-16,20,33H,9-14,17-18H2,1-4H3
InChIKeyBXZOSSJKDYRFCP-UHFFFAOYSA-N
MW508.69 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 177173027) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID177173027
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC Nametert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCC(CO)C3)c2s1
InChIInChI=1S/C28H36N4O3S/c1-19-15-24-26(36-19)25(32-10-9-20(17-32)18-33)16-23(29-24)21-5-7-22(8-6-21)30-11-13-31(14-12-30)27(34)35-28(2,3)4/h5-8,15-16,20,33H,9-14,17-18H2,1-4H3
InChIKeyBXZOSSJKDYRFCP-UHFFFAOYSA-N
XLogP5.15
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 177173027) is tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is Cc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCC(CO)C3)c2s1.
What is the InChIKey of tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is BXZOSSJKDYRFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-19-15-24-26(36-19)25(32-10-9-20(17-32)18-33)16-23(29-24)21-5-7-22(8-6-21)30-11-13-31(14-12-30)27(34)35-28(2,3)4/h5-8,15-16,20,33H,9-14,17-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 508.69 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 177173027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).