N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide

C23H25N3O2 — CID 70735635

IUPACN-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(Cc3ccnc4ccccc34)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C23H25N3O2/c1-16(27)25-23-15-26(14-21(23)17-7-9-19(28-2)10-8-17)13-18-11-12-24-22-6-4-3-5-20(18)22/h3-12,21,23H,13-15H2,1-2H3,(H,25,27)/t21-,23+/m0/s1
InChIKeyFCFXJMFSPYITJO-JTHBVZDNSA-N
MW375.47 g/mol
LogP3.35
Rot. Bonds5

About N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide (PubChem CID 70735635) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide
PubChem CID70735635
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(Cc3ccnc4ccccc34)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C23H25N3O2/c1-16(27)25-23-15-26(14-21(23)17-7-9-19(28-2)10-8-17)13-18-11-12-24-22-6-4-3-5-20(18)22/h3-12,21,23H,13-15H2,1-2H3,(H,25,27)/t21-,23+/m0/s1
InChIKeyFCFXJMFSPYITJO-JTHBVZDNSA-N
XLogP3.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide (CID 70735635) is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(Cc3ccnc4ccccc34)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is FCFXJMFSPYITJO-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16(27)25-23-15-26(14-21(23)17-7-9-19(28-2)10-8-17)13-18-11-12-24-22-6-4-3-5-20(18)22/h3-12,21,23H,13-15H2,1-2H3,(H,25,27)/t21-,23+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 375.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70735635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).