(2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide

C23H21N3O2 — CID 44528809

IUPAC(2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)Nc2ccccc2)N(c2ccc(C#N)c3ccccc23)C1
InChIInChI=1S/C23H21N3O2/c1-28-18-13-22(23(27)25-17-7-3-2-4-8-17)26(15-18)21-12-11-16(14-24)19-9-5-6-10-20(19)21/h2-12,18,22H,13,15H2,1H3,(H,25,27)/t18-,22+/m1/s1
InChIKeyKKMGCNIRKDDDQJ-GCJKJVERSA-N
MW371.44 g/mol
LogP3.94
Rot. Bonds4

About (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide

(2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide (PubChem CID 44528809) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide
PubChem CID44528809
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)Nc2ccccc2)N(c2ccc(C#N)c3ccccc23)C1
InChIInChI=1S/C23H21N3O2/c1-28-18-13-22(23(27)25-17-7-3-2-4-8-17)26(15-18)21-12-11-16(14-24)19-9-5-6-10-20(19)21/h2-12,18,22H,13,15H2,1H3,(H,25,27)/t18-,22+/m1/s1
InChIKeyKKMGCNIRKDDDQJ-GCJKJVERSA-N
XLogP3.94
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide (CID 44528809) is (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide is CO[C@@H]1C[C@@H](C(=O)Nc2ccccc2)N(c2ccc(C#N)c3ccccc23)C1.
What is the InChIKey of (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is KKMGCNIRKDDDQJ-GCJKJVERSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-28-18-13-22(23(27)25-17-7-3-2-4-8-17)26(15-18)21-12-11-16(14-24)19-9-5-6-10-20(19)21/h2-12,18,22H,13,15H2,1H3,(H,25,27)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide?
(2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44528809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).