tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate

C28H31ClN4O2 — CID 18668762

IUPACtert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCn2c(-c3ccccc3)nc3c(Cl)nc4ccccc4c32)CC1
InChIInChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)32-16-13-19(14-17-32)15-18-33-24-21-11-7-8-12-22(21)30-25(29)23(24)31-26(33)20-9-5-4-6-10-20/h4-12,19H,13-18H2,1-3H3
InChIKeyKXZVDQAMYGQXBP-UHFFFAOYSA-N
MW491.04 g/mol
LogP6.94
Rot. Bonds4

About tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate (PubChem CID 18668762) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
PubChem CID18668762
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Nametert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCn2c(-c3ccccc3)nc3c(Cl)nc4ccccc4c32)CC1
InChIInChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)32-16-13-19(14-17-32)15-18-33-24-21-11-7-8-12-22(21)30-25(29)23(24)31-26(33)20-9-5-4-6-10-20/h4-12,19H,13-18H2,1-3H3
InChIKeyKXZVDQAMYGQXBP-UHFFFAOYSA-N
XLogP6.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate (CID 18668762) is tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCn2c(-c3ccccc3)nc3c(Cl)nc4ccccc4c32)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is KXZVDQAMYGQXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)32-16-13-19(14-17-32)15-18-33-24-21-11-7-8-12-22(21)30-25(29)23(24)31-26(33)20-9-5-4-6-10-20/h4-12,19H,13-18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 491.04 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18668762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).