(3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline

C54H60N6O5 — CID 160873158

IUPAC(3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline
SMILESNc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1.O=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O2.C16H21NO3.C11H10N2/c31-27(29-23-10-4-8-21(16-23)22-9-5-13-28-17-22)26-19-30(24-11-14-32-15-12-24)18-25(26)20-6-2-1-3-7-20;18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-10,13,16-17,24-26H,11-12,14-15,18-19H2,(H,29,31);1-5,13-15H,6-11H2,(H,18,19);1-8H,12H2/t25-,26+;14-,15+;/m00./s1
InChIKeySMAGSANOGJAVMP-IOKHKHHGSA-N
MW873.11 g/mol
LogP8.88
Rot. Bonds9

About (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline

(3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline (PubChem CID 160873158) has the molecular formula C54H60N6O5 and a molecular weight of 873.11 g/mol. Its IUPAC name is (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline.

Molecular Properties

Compound Name(3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline
PubChem CID160873158
Molecular FormulaC54H60N6O5
Molecular Weight873.11 g/mol
Exact Mass872.46
IUPAC Name(3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline
SMILESNc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1.O=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O2.C16H21NO3.C11H10N2/c31-27(29-23-10-4-8-21(16-23)22-9-5-13-28-17-22)26-19-30(24-11-14-32-15-12-24)18-25(26)20-6-2-1-3-7-20;18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-10,13,16-17,24-26H,11-12,14-15,18-19H2,(H,29,31);1-5,13-15H,6-11H2,(H,18,19);1-8H,12H2/t25-,26+;14-,15+;/m00./s1
InChIKeySMAGSANOGJAVMP-IOKHKHHGSA-N
XLogP8.88
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.11
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline?
The IUPAC name of (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline (CID 160873158) is (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline.
What is the SMILES notation for (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline?
The canonical SMILES for (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline is Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1.O=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline?
The InChIKey is SMAGSANOGJAVMP-IOKHKHHGSA-N. The full InChI is InChI=1S/C27H29N3O2.C16H21NO3.C11H10N2/c31-27(29-23-10-4-8-21(16-23)22-9-5-13-28-17-22)26-19-30(24-11-14-32-15-12-24)18-25(26)20-6-2-1-3-7-20;18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-10,13,16-17,24-26H,11-12,14-15,18-19H2,(H,29,31);1-5,13-15H,6-11H2,(H,18,19);1-8H,12H2/t25-,26+;14-,15+;/m00./s1.
What are the key properties of (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline?
(3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline has a molecular weight of 873.11 g/mol, XLogP of 8.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline is sourced from PubChem (CID 160873158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).