benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate

C28H29ClN2O4 — CID 70679424

IUPACbenzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1CCC(=O)c1cc(Cl)nc2ccc(OC)cc12
InChIInChI=1S/C28H29ClN2O4/c1-3-20-17-31(28(33)35-18-19-7-5-4-6-8-19)14-13-21(20)9-12-26(32)24-16-27(29)30-25-11-10-22(34-2)15-23(24)25/h3-8,10-11,15-16,20-21H,1,9,12-14,17-18H2,2H3/t20-,21+/m0/s1
InChIKeyFSAGPBZAKWLEAE-LEWJYISDSA-N
MW493.00 g/mol
LogP6.32
Rot. Bonds8

About benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate

benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate (PubChem CID 70679424) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate
PubChem CID70679424
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Namebenzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1CCC(=O)c1cc(Cl)nc2ccc(OC)cc12
InChIInChI=1S/C28H29ClN2O4/c1-3-20-17-31(28(33)35-18-19-7-5-4-6-8-19)14-13-21(20)9-12-26(32)24-16-27(29)30-25-11-10-22(34-2)15-23(24)25/h3-8,10-11,15-16,20-21H,1,9,12-14,17-18H2,2H3/t20-,21+/m0/s1
InChIKeyFSAGPBZAKWLEAE-LEWJYISDSA-N
XLogP6.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate (CID 70679424) is benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate is C=C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1CCC(=O)c1cc(Cl)nc2ccc(OC)cc12.
What is the InChIKey of benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate?
The InChIKey is FSAGPBZAKWLEAE-LEWJYISDSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-3-20-17-31(28(33)35-18-19-7-5-4-6-8-19)14-13-21(20)9-12-26(32)24-16-27(29)30-25-11-10-22(34-2)15-23(24)25/h3-8,10-11,15-16,20-21H,1,9,12-14,17-18H2,2H3/t20-,21+/m0/s1.
What are the key properties of benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate?
benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate has a molecular weight of 493.00 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-4-[3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-3-ethenylpiperidine-1-carboxylate is sourced from PubChem (CID 70679424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).