[6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone

C46H42N4O4 — CID 177454047

IUPAC[6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(O)(c3ccccc3)c3ccccc3)cn2)nc1)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H42N4O4/c51-43(49-29-13-23-41(49)45(53,35-15-5-1-6-16-35)36-17-7-2-8-18-36)33-25-27-39(47-31-33)40-28-26-34(32-48-40)44(52)50-30-14-24-42(50)46(54,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-12,15-22,25-28,31-32,41-42,53-54H,13-14,23-24,29-30H2/t41-,42-/m0/s1
InChIKeyDTULKDIYFWIGBS-COCZKOEFSA-N
MW714.87 g/mol
LogP7.22
Rot. Bonds9

About [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone

[6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 177454047) has the molecular formula C46H42N4O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID177454047
Molecular FormulaC46H42N4O4
Molecular Weight714.87 g/mol
Exact Mass714.32
IUPAC Name[6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(O)(c3ccccc3)c3ccccc3)cn2)nc1)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H42N4O4/c51-43(49-29-13-23-41(49)45(53,35-15-5-1-6-16-35)36-17-7-2-8-18-36)33-25-27-39(47-31-33)40-28-26-34(32-48-40)44(52)50-30-14-24-42(50)46(54,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-12,15-22,25-28,31-32,41-42,53-54H,13-14,23-24,29-30H2/t41-,42-/m0/s1
InChIKeyDTULKDIYFWIGBS-COCZKOEFSA-N
XLogP7.22
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-3-ylmethanone
CID 54584190
US10239838, Example 58
CID 121413918
US10239838, Example 14
CID 121413921
N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
CID 139248060
[2-[2-[Hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 139248062
[3-(Dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 156601775
(7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one
CID 101471307
Binicotinic acid
CID 129693744
6-(3-fluorophenyl)-N-[1-(4-hydroxy-4-phenylcyclohexyl)piperidin-4-yl]pyridine-3-carboxamide
CID 67267816
6-(3-fluorophenyl)-N-[1-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 67268525
N-(4-fluorophenyl)-N-[[6-[1-(4-fluorophenyl)-1-hydroxyethyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 69189596
1-[3-[[4-Hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158082210

Frequently Asked Questions

What is the IUPAC name of [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone (CID 177454047) is [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(O)(c3ccccc3)c3ccccc3)cn2)nc1)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DTULKDIYFWIGBS-COCZKOEFSA-N. The full InChI is InChI=1S/C46H42N4O4/c51-43(49-29-13-23-41(49)45(53,35-15-5-1-6-16-35)36-17-7-2-8-18-36)33-25-27-39(47-31-33)40-28-26-34(32-48-40)44(52)50-30-14-24-42(50)46(54,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-12,15-22,25-28,31-32,41-42,53-54H,13-14,23-24,29-30H2/t41-,42-/m0/s1.
What are the key properties of [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone?
[6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 714.87 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-3-pyridinyl]-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 177454047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).