N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide

C25H28ClN3O2 — CID 167179866

IUPACN-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide
SMILESCOCCN1C[C@@H](CCC(=O)Nc2cc3ccccc3nc2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H28ClN3O2/c1-31-14-13-29-16-20(21(17-29)18-7-3-2-4-8-18)11-12-24(30)27-23-15-19-9-5-6-10-22(19)28-25(23)26/h2-10,15,20-21H,11-14,16-17H2,1H3,(H,27,30)/t20-,21+/m1/s1
InChIKeyVXVTVEGPIPMNMQ-RTWAWAEBSA-N
MW437.97 g/mol
LogP4.97
Rot. Bonds8

About N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide

N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide (PubChem CID 167179866) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide
PubChem CID167179866
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC NameN-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide
SMILESCOCCN1C[C@@H](CCC(=O)Nc2cc3ccccc3nc2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H28ClN3O2/c1-31-14-13-29-16-20(21(17-29)18-7-3-2-4-8-18)11-12-24(30)27-23-15-19-9-5-6-10-22(19)28-25(23)26/h2-10,15,20-21H,11-14,16-17H2,1H3,(H,27,30)/t20-,21+/m1/s1
InChIKeyVXVTVEGPIPMNMQ-RTWAWAEBSA-N
XLogP4.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide?
The IUPAC name of N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide (CID 167179866) is N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide?
The canonical SMILES for N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide is COCCN1C[C@@H](CCC(=O)Nc2cc3ccccc3nc2Cl)[C@H](c2ccccc2)C1.
What is the InChIKey of N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is VXVTVEGPIPMNMQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-31-14-13-29-16-20(21(17-29)18-7-3-2-4-8-18)11-12-24(30)27-23-15-19-9-5-6-10-22(19)28-25(23)26/h2-10,15,20-21H,11-14,16-17H2,1H3,(H,27,30)/t20-,21+/m1/s1.
What are the key properties of N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide?
N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 437.97 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 167179866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).