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

C27H30ClN5O2 — CID 18668755

IUPACtert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2c(-c3ccccc3)nc3c(Cl)nc4ccccc4c32)CC1
InChIInChI=1S/C27H30ClN5O2/c1-27(2,3)35-26(34)32-16-13-31(14-17-32)15-18-33-23-20-11-7-8-12-21(20)29-24(28)22(23)30-25(33)19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3
InChIKeyBMVYEMPFWRVJDI-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.46
Rot. Bonds4

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

tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate (PubChem CID 18668755) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate
PubChem CID18668755
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Nametert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2c(-c3ccccc3)nc3c(Cl)nc4ccccc4c32)CC1
InChIInChI=1S/C27H30ClN5O2/c1-27(2,3)35-26(34)32-16-13-31(14-17-32)15-18-33-23-20-11-7-8-12-21(20)29-24(28)22(23)30-25(33)19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3
InChIKeyBMVYEMPFWRVJDI-UHFFFAOYSA-N
XLogP5.46
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-isobutyl-1H-imidazo[4,5-c]quinoline
CID 383961
1-[4-Amino-7-chloro-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 10089136
tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
CID 25132604
tert-butyl 4-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71457343
tert-butyl N-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]piperidin-4-yl}carbamate
CID 71459192
tert-butyl (3R)-3-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71462716
Tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate
CID 135164381
Methyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate
CID 145983345
1-(4-Amino-2-butyl-7-chloroimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
CID 155213433
6-[2-(1-Piperidinyl)ethyl]-6H-indolo[2,3-b]quinoxaline
CID 694507
3-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-6-methylimidazo[1,2-c]quinazolin-5-one
CID 10597553
2-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-6-methylimidazo[1,2-c]quinazolin-5-one
CID 10787587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate (CID 18668755) is tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(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]piperazine-1-carboxylate?
The InChIKey is BMVYEMPFWRVJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-27(2,3)35-26(34)32-16-13-31(14-17-32)15-18-33-23-20-11-7-8-12-21(20)29-24(28)22(23)30-25(33)19-9-5-4-6-10-19/h4-12H,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]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 492.02 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]piperazine-1-carboxylate is sourced from PubChem (CID 18668755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).