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

C36H37N7O3 — CID 90182459

IUPACtert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C36H37N7O3/c1-36(2,3)46-35(45)42-16-14-24(15-17-42)23-6-10-28(11-7-23)43-33-29-18-25(8-13-31(29)38-21-32(33)41(5)34(43)44)26-9-12-30(37-19-26)27-20-39-40(4)22-27/h6-13,18-22,24H,14-17H2,1-5H3
InChIKeyYZFZJHBYEXRSDN-UHFFFAOYSA-N
MW615.74 g/mol
LogP6.45
Rot. Bonds4

About tert-butyl 4-[4-[3-methyl-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-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate (PubChem CID 90182459) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-methyl-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-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate
PubChem CID90182459
Molecular FormulaC36H37N7O3
Molecular Weight615.74 g/mol
Exact Mass615.30
IUPAC Nametert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C36H37N7O3/c1-36(2,3)46-35(45)42-16-14-24(15-17-42)23-6-10-28(11-7-23)43-33-29-18-25(8-13-31(29)38-21-32(33)41(5)34(43)44)26-9-12-30(37-19-26)27-20-39-40(4)22-27/h6-13,18-22,24H,14-17H2,1-5H3
InChIKeyYZFZJHBYEXRSDN-UHFFFAOYSA-N
XLogP6.45
TPSA100.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 56.45
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-methyl-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-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate (CID 90182459) is tert-butyl 4-[4-[3-methyl-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-methyl-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-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(=O)n5C)cn2)cn1.
What is the InChIKey of tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is YZFZJHBYEXRSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O3/c1-36(2,3)46-35(45)42-16-14-24(15-17-42)23-6-10-28(11-7-23)43-33-29-18-25(8-13-31(29)38-21-32(33)41(5)34(43)44)26-9-12-30(37-19-26)27-20-39-40(4)22-27/h6-13,18-22,24H,14-17H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-methyl-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-methyl-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 615.74 g/mol, XLogP of 6.45, 4 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-methyl-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 90182459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).