5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide

C46H44Cl2N6O5 — CID 167640939

IUPAC5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide
SMILESNC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H22ClN3O3.C23H22ClN3O2/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;24-20-7-4-11-26-23(20)29-18-10-12-27(15-18)21-9-8-17(14-19(21)22(25)28)13-16-5-2-1-3-6-16/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29);1-9,11,14,18H,10,12-13,15H2,(H2,25,28)/t17-,21?;18-/m00/s1
InChIKeyPDNPGUQEXSFBMM-ZLYNTXQPSA-N
MW831.80 g/mol
LogP7.66
Rot. Bonds12

About 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide

5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide (PubChem CID 167640939) has the molecular formula C46H44Cl2N6O5 and a molecular weight of 831.80 g/mol. Its IUPAC name is 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide.

Molecular Properties

Compound Name5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide
PubChem CID167640939
Molecular FormulaC46H44Cl2N6O5
Molecular Weight831.80 g/mol
Exact Mass830.28
IUPAC Name5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide
SMILESNC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H22ClN3O3.C23H22ClN3O2/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;24-20-7-4-11-26-23(20)29-18-10-12-27(15-18)21-9-8-17(14-19(21)22(25)28)13-16-5-2-1-3-6-16/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29);1-9,11,14,18H,10,12-13,15H2,(H2,25,28)/t17-,21?;18-/m00/s1
InChIKeyPDNPGUQEXSFBMM-ZLYNTXQPSA-N
XLogP7.66
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.80
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide?
The IUPAC name of 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide (CID 167640939) is 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide.
What is the SMILES notation for 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide?
The canonical SMILES for 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide is NC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide?
The InChIKey is PDNPGUQEXSFBMM-ZLYNTXQPSA-N. The full InChI is InChI=1S/C23H22ClN3O3.C23H22ClN3O2/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;24-20-7-4-11-26-23(20)29-18-10-12-27(15-18)21-9-8-17(14-19(21)22(25)28)13-16-5-2-1-3-6-16/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29);1-9,11,14,18H,10,12-13,15H2,(H2,25,28)/t17-,21?;18-/m00/s1.
What are the key properties of 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide?
5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide has a molecular weight of 831.80 g/mol, XLogP of 7.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide is sourced from PubChem (CID 167640939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).