tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate

C37H39N7O3 — CID 90182476

IUPACtert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate
SMILESCCn1c(=O)n(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2c3cc(-c4ccc(-c5cnn(C)c5)nc4)ccc3ncc21
InChIInChI=1S/C37H39N7O3/c1-6-43-33-22-39-32-14-9-26(27-10-13-31(38-20-27)28-21-40-41(5)23-28)19-30(32)34(33)44(35(43)45)29-11-7-24(8-12-29)25-15-17-42(18-16-25)36(46)47-37(2,3)4/h7-14,19-23,25H,6,15-18H2,1-5H3
InChIKeyQPPRIHFLMSYCQL-UHFFFAOYSA-N
MW629.77 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate (PubChem CID 90182476) has the molecular formula C37H39N7O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate
PubChem CID90182476
Molecular FormulaC37H39N7O3
Molecular Weight629.77 g/mol
Exact Mass629.31
IUPAC Nametert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate
SMILESCCn1c(=O)n(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2c3cc(-c4ccc(-c5cnn(C)c5)nc4)ccc3ncc21
InChIInChI=1S/C37H39N7O3/c1-6-43-33-22-39-32-14-9-26(27-10-13-31(38-20-27)28-21-40-41(5)23-28)19-30(32)34(33)44(35(43)45)29-11-7-24(8-12-29)25-15-17-42(18-16-25)36(46)47-37(2,3)4/h7-14,19-23,25H,6,15-18H2,1-5H3
InChIKeyQPPRIHFLMSYCQL-UHFFFAOYSA-N
XLogP6.94
TPSA100.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate (CID 90182476) is tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate is CCn1c(=O)n(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2c3cc(-c4ccc(-c5cnn(C)c5)nc4)ccc3ncc21.
What is the InChIKey of tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is QPPRIHFLMSYCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O3/c1-6-43-33-22-39-32-14-9-26(27-10-13-31(38-20-27)28-21-40-41(5)23-28)19-30(32)34(33)44(35(43)45)29-11-7-24(8-12-29)25-15-17-42(18-16-25)36(46)47-37(2,3)4/h7-14,19-23,25H,6,15-18H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 629.77 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90182476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).