2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide

C46H44N6O3 — CID 167646449

IUPAC2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide
SMILESCc1ccc(O[C@H]2CCN(c3cc(-c4ccccc4)ccc3C(N)=O)C2)nc1.[C-]#[N+]c1ccc(-c2ccccc2)cc1N1CC[C@H](Oc2ccc(C)cn2)C1
InChIInChI=1S/C23H23N3O2.C23H21N3O/c1-16-7-10-22(25-14-16)28-19-11-12-26(15-19)21-13-18(8-9-20(21)23(24)27)17-5-3-2-4-6-17;1-17-8-11-23(25-15-17)27-20-12-13-26(16-20)22-14-19(9-10-21(22)24-2)18-6-4-3-5-7-18/h2-10,13-14,19H,11-12,15H2,1H3,(H2,24,27);3-11,14-15,20H,12-13,16H2,1H3/t19-;20-/m00/s1
InChIKeyPYBCXTSRHVZSAM-CNBJXXAPSA-N
MW728.90 g/mol
LogP9.08
Rot. Bonds9

About 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide

2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide (PubChem CID 167646449) has the molecular formula C46H44N6O3 and a molecular weight of 728.90 g/mol. Its IUPAC name is 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide.

Molecular Properties

Compound Name2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide
PubChem CID167646449
Molecular FormulaC46H44N6O3
Molecular Weight728.90 g/mol
Exact Mass728.35
IUPAC Name2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide
SMILESCc1ccc(O[C@H]2CCN(c3cc(-c4ccccc4)ccc3C(N)=O)C2)nc1.[C-]#[N+]c1ccc(-c2ccccc2)cc1N1CC[C@H](Oc2ccc(C)cn2)C1
InChIInChI=1S/C23H23N3O2.C23H21N3O/c1-16-7-10-22(25-14-16)28-19-11-12-26(15-19)21-13-18(8-9-20(21)23(24)27)17-5-3-2-4-6-17;1-17-8-11-23(25-15-17)27-20-12-13-26(16-20)22-14-19(9-10-21(22)24-2)18-6-4-3-5-7-18/h2-10,13-14,19H,11-12,15H2,1H3,(H2,24,27);3-11,14-15,20H,12-13,16H2,1H3/t19-;20-/m00/s1
InChIKeyPYBCXTSRHVZSAM-CNBJXXAPSA-N
XLogP9.08
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide?
The IUPAC name of 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide (CID 167646449) is 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide.
What is the SMILES notation for 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide?
The canonical SMILES for 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide is Cc1ccc(O[C@H]2CCN(c3cc(-c4ccccc4)ccc3C(N)=O)C2)nc1.[C-]#[N+]c1ccc(-c2ccccc2)cc1N1CC[C@H](Oc2ccc(C)cn2)C1.
What is the InChIKey of 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide?
The InChIKey is PYBCXTSRHVZSAM-CNBJXXAPSA-N. The full InChI is InChI=1S/C23H23N3O2.C23H21N3O/c1-16-7-10-22(25-14-16)28-19-11-12-26(15-19)21-13-18(8-9-20(21)23(24)27)17-5-3-2-4-6-17;1-17-8-11-23(25-15-17)27-20-12-13-26(16-20)22-14-19(9-10-21(22)24-2)18-6-4-3-5-7-18/h2-10,13-14,19H,11-12,15H2,1H3,(H2,24,27);3-11,14-15,20H,12-13,16H2,1H3/t19-;20-/m00/s1.
What are the key properties of 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide?
2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide has a molecular weight of 728.90 g/mol, XLogP of 9.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-isocyano-5-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 167646449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).