N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide

C58H58N14O8 — CID 159951591

IUPACN-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
SMILESCc1c([C@@H](O)CN2CC[C@@](CNC(=O)c3ccc(-n4cnnn4)nc3)(c3ccccc3)C2)ccc2c1COC2=O.Cc1c([C@@H](O)CN2CC[C@](CNC(=O)c3ccc(-n4cnnn4)nc3)(c3ccccc3)C2)ccc2c1COC2=O
InChIInChI=1S/2C29H29N7O4/c2*1-19-22(8-9-23-24(19)15-40-28(23)39)25(37)14-35-12-11-29(17-35,21-5-3-2-4-6-21)16-31-27(38)20-7-10-26(30-13-20)36-18-32-33-34-36/h2*2-10,13,18,25,37H,11-12,14-17H2,1H3,(H,31,38)/t25-,29+;25-,29-/m00/s1
InChIKeyOCEKQVJLYVGQLU-HNIUMNNYSA-N
MW1079.19 g/mol
LogP4.29
Rot. Bonds16

About N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide

N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide (PubChem CID 159951591) has the molecular formula C58H58N14O8 and a molecular weight of 1079.19 g/mol. Its IUPAC name is N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
PubChem CID159951591
Molecular FormulaC58H58N14O8
Molecular Weight1079.19 g/mol
Exact Mass1078.46
IUPAC NameN-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
SMILESCc1c([C@@H](O)CN2CC[C@@](CNC(=O)c3ccc(-n4cnnn4)nc3)(c3ccccc3)C2)ccc2c1COC2=O.Cc1c([C@@H](O)CN2CC[C@](CNC(=O)c3ccc(-n4cnnn4)nc3)(c3ccccc3)C2)ccc2c1COC2=O
InChIInChI=1S/2C29H29N7O4/c2*1-19-22(8-9-23-24(19)15-40-28(23)39)25(37)14-35-12-11-29(17-35,21-5-3-2-4-6-21)16-31-27(38)20-7-10-26(30-13-20)36-18-32-33-34-36/h2*2-10,13,18,25,37H,11-12,14-17H2,1H3,(H,31,38)/t25-,29+;25-,29-/m00/s1
InChIKeyOCEKQVJLYVGQLU-HNIUMNNYSA-N
XLogP4.29
TPSA270.72 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.19
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
CID 90192693
5-[(1S)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 131636499
N-[(3R,4S)-3-hydroxy-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
CID 131966443
N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methylpyrrolidin-3-yl]methyl]-5-(tetrazol-1-yl)pyridine-2-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methylpyrrolidin-3-yl]methyl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 158588295
N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
CID 90190638
5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557806
6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 78114173
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158674895
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557676
N-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methyl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 90190428
N-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-2-carboxamide
CID 90190380
5-[1-hydroxy-2-[8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283920

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide (CID 159951591) is N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide is Cc1c([C@@H](O)CN2CC[C@@](CNC(=O)c3ccc(-n4cnnn4)nc3)(c3ccccc3)C2)ccc2c1COC2=O.Cc1c([C@@H](O)CN2CC[C@](CNC(=O)c3ccc(-n4cnnn4)nc3)(c3ccccc3)C2)ccc2c1COC2=O.
What is the InChIKey of N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is OCEKQVJLYVGQLU-HNIUMNNYSA-N. The full InChI is InChI=1S/2C29H29N7O4/c2*1-19-22(8-9-23-24(19)15-40-28(23)39)25(37)14-35-12-11-29(17-35,21-5-3-2-4-6-21)16-31-27(38)20-7-10-26(30-13-20)36-18-32-33-34-36/h2*2-10,13,18,25,37H,11-12,14-17H2,1H3,(H,31,38)/t25-,29+;25-,29-/m00/s1.
What are the key properties of N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 1079.19 g/mol, XLogP of 4.29, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 159951591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).