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

C29H32N8O3 — CID 118101773

IUPACtert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCN(C(=O)OC(C)(C)C)CC3)c(=O)n5C)cn2)nn1
InChIInChI=1S/C29H32N8O3/c1-29(2,3)40-28(39)36-12-10-20(11-13-36)37-26-21-14-18(6-8-22(21)31-16-25(26)35(5)27(37)38)19-7-9-23(30-15-19)24-17-34(4)33-32-24/h6-9,14-17,20H,10-13H2,1-5H3
InChIKeyMQJNEKKJIGZRQN-UHFFFAOYSA-N
MW540.63 g/mol
LogP4.32
Rot. Bonds3

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

tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 118101773) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID118101773
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Nametert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCN(C(=O)OC(C)(C)C)CC3)c(=O)n5C)cn2)nn1
InChIInChI=1S/C29H32N8O3/c1-29(2,3)40-28(39)36-12-10-20(11-13-36)37-26-21-14-18(6-8-22(21)31-16-25(26)35(5)27(37)38)19-7-9-23(30-15-19)24-17-34(4)33-32-24/h6-9,14-17,20H,10-13H2,1-5H3
InChIKeyMQJNEKKJIGZRQN-UHFFFAOYSA-N
XLogP4.32
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 118101773) is tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCN(C(=O)OC(C)(C)C)CC3)c(=O)n5C)cn2)nn1.
What is the InChIKey of tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is MQJNEKKJIGZRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-29(2,3)40-28(39)36-12-10-20(11-13-36)37-26-21-14-18(6-8-22(21)31-16-25(26)35(5)27(37)38)19-7-9-23(30-15-19)24-17-34(4)33-32-24/h6-9,14-17,20H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 540.63 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118101773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).