tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate

C28H36ClN5O6S — CID 140914828

IUPACtert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(OCCNC(=O)OC(C)(C)C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C28H36ClN5O6S/c1-28(2,3)40-27(35)30-8-14-39-24-17-25(38-4)22(29)16-21(24)23-18-33-9-7-19(15-26(33)31-23)32-10-12-34(13-11-32)41(36,37)20-5-6-20/h7,9,15-18,20H,5-6,8,10-14H2,1-4H3,(H,30,35)
InChIKeyQVBVAHYODICQHM-UHFFFAOYSA-N
MW606.15 g/mol
LogP4.18
Rot. Bonds9

About tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate

tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate (PubChem CID 140914828) has the molecular formula C28H36ClN5O6S and a molecular weight of 606.15 g/mol. Its IUPAC name is tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate
PubChem CID140914828
Molecular FormulaC28H36ClN5O6S
Molecular Weight606.15 g/mol
Exact Mass605.21
IUPAC Nametert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(OCCNC(=O)OC(C)(C)C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C28H36ClN5O6S/c1-28(2,3)40-27(35)30-8-14-39-24-17-25(38-4)22(29)16-21(24)23-18-33-9-7-19(15-26(33)31-23)32-10-12-34(13-11-32)41(36,37)20-5-6-20/h7,9,15-18,20H,5-6,8,10-14H2,1-4H3,(H,30,35)
InChIKeyQVBVAHYODICQHM-UHFFFAOYSA-N
XLogP4.18
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.15
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate (CID 140914828) is tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate is COc1cc(OCCNC(=O)OC(C)(C)C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate?
The InChIKey is QVBVAHYODICQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O6S/c1-28(2,3)40-27(35)30-8-14-39-24-17-25(38-4)22(29)16-21(24)23-18-33-9-7-19(15-26(33)31-23)32-10-12-34(13-11-32)41(36,37)20-5-6-20/h7,9,15-18,20H,5-6,8,10-14H2,1-4H3,(H,30,35).
What are the key properties of tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate has a molecular weight of 606.15 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate is sourced from PubChem (CID 140914828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).