tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate

C29H38ClN5O5 — CID 140914461

IUPACtert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIInChI=1S/C29H38ClN5O5/c1-29(2,3)40-28(37)31-10-7-6-8-27(36)34-14-12-33(13-15-34)20-9-11-35-19-23(32-26(35)16-20)21-17-22(30)25(39-5)18-24(21)38-4/h9,11,16-19H,6-8,10,12-15H2,1-5H3,(H,31,37)
InChIKeyIJJRLENUQALMPS-UHFFFAOYSA-N
MW572.11 g/mol
LogP5.02
Rot. Bonds9

About tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate

tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate (PubChem CID 140914461) has the molecular formula C29H38ClN5O5 and a molecular weight of 572.11 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate
PubChem CID140914461
Molecular FormulaC29H38ClN5O5
Molecular Weight572.11 g/mol
Exact Mass571.26
IUPAC Nametert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIInChI=1S/C29H38ClN5O5/c1-29(2,3)40-28(37)31-10-7-6-8-27(36)34-14-12-33(13-15-34)20-9-11-35-19-23(32-26(35)16-20)21-17-22(30)25(39-5)18-24(21)38-4/h9,11,16-19H,6-8,10,12-15H2,1-5H3,(H,31,37)
InChIKeyIJJRLENUQALMPS-UHFFFAOYSA-N
XLogP5.02
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.11
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate (CID 140914461) is tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate is COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl.
What is the InChIKey of tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate?
The InChIKey is IJJRLENUQALMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O5/c1-29(2,3)40-28(37)31-10-7-6-8-27(36)34-14-12-33(13-15-34)20-9-11-35-19-23(32-26(35)16-20)21-17-22(30)25(39-5)18-24(21)38-4/h9,11,16-19H,6-8,10,12-15H2,1-5H3,(H,31,37).
What are the key properties of tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate?
tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate has a molecular weight of 572.11 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-5-oxopentyl]carbamate is sourced from PubChem (CID 140914461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).