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

C27H29ClN4O2 — CID 59038999

IUPACtert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCn1c(-c2ccccc2)nc2c(Cl)nc3ccccc3c21
InChIInChI=1S/C27H29ClN4O2/c1-27(2,3)34-26(33)31-16-9-12-19(31)15-17-32-23-20-13-7-8-14-21(20)29-24(28)22(23)30-25(32)18-10-5-4-6-11-18/h4-8,10-11,13-14,19H,9,12,15-17H2,1-3H3/t19-/m0/s1
InChIKeyJTYLZHYVXOAXEO-IBGZPJMESA-N
MW477.01 g/mol
LogP6.69
Rot. Bonds4

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

tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 59038999) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID59038999
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Nametert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCn1c(-c2ccccc2)nc2c(Cl)nc3ccccc3c21
InChIInChI=1S/C27H29ClN4O2/c1-27(2,3)34-26(33)31-16-9-12-19(31)15-17-32-23-20-13-7-8-14-21(20)29-24(28)22(23)30-25(32)18-10-5-4-6-11-18/h4-8,10-11,13-14,19H,9,12,15-17H2,1-3H3/t19-/m0/s1
InChIKeyJTYLZHYVXOAXEO-IBGZPJMESA-N
XLogP6.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 56.69
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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Related Compounds

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tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate
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ethyl N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate
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tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate
CID 164926462
tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate (CID 59038999) is tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CCn1c(-c2ccccc2)nc2c(Cl)nc3ccccc3c21.
What is the InChIKey of tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is JTYLZHYVXOAXEO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-27(2,3)34-26(33)31-16-9-12-19(31)15-17-32-23-20-13-7-8-14-21(20)29-24(28)22(23)30-25(32)18-10-5-4-6-11-18/h4-8,10-11,13-14,19H,9,12,15-17H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59038999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).