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

C48H54N14O8 — CID 158588295

IUPACN-[[(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
SMILESCc1c([C@@H](O)CN2CC[C@@](C)(CNC(=O)c3ccc(-n4cnnn4)cn3)C2)ccc2c1COC2=O.Cc1c([C@@H](O)CN2CC[C@](C)(CNC(=O)c3ccc(-n4cnnn4)cn3)C2)ccc2c1COC2=O
InChIInChI=1S/2C24H27N7O4/c2*1-15-17(4-5-18-19(15)11-35-23(18)34)21(32)10-30-8-7-24(2,13-30)12-26-22(33)20-6-3-16(9-25-20)31-14-27-28-29-31/h2*3-6,9,14,21,32H,7-8,10-13H2,1-2H3,(H,26,33)/t21-,24+;21-,24-/m00/s1
InChIKeyHUCOIMICZPVGFO-KFKNAVGZSA-N
MW955.05 g/mol
LogP2.42
Rot. Bonds14

About 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

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 (PubChem CID 158588295) has the molecular formula C48H54N14O8 and a molecular weight of 955.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID158588295
Molecular FormulaC48H54N14O8
Molecular Weight955.05 g/mol
Exact Mass954.42
IUPAC NameN-[[(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
SMILESCc1c([C@@H](O)CN2CC[C@@](C)(CNC(=O)c3ccc(-n4cnnn4)cn3)C2)ccc2c1COC2=O.Cc1c([C@@H](O)CN2CC[C@](C)(CNC(=O)c3ccc(-n4cnnn4)cn3)C2)ccc2c1COC2=O
InChIInChI=1S/2C24H27N7O4/c2*1-15-17(4-5-18-19(15)11-35-23(18)34)21(32)10-30-8-7-24(2,13-30)12-26-22(33)20-6-3-16(9-25-20)31-14-27-28-29-31/h2*3-6,9,14,21,32H,7-8,10-13H2,1-2H3,(H,26,33)/t21-,24+;21-,24-/m00/s1
InChIKeyHUCOIMICZPVGFO-KFKNAVGZSA-N
XLogP2.42
TPSA270.72 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.05
LogP ≤ 52.42
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-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 with MolForge

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Related Compounds

US9751881, Example 8
CID 117852238
5-[(1R)-1-hydroxy-2-[5-[5-(tetrazol-1-yl)pyridine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557807
US9751881, Example 6
CID 117847379
US9751881, Example 72
CID 117852220
US9751881, Example 73
CID 117852253
N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 76072717
N-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 76072750
N-[3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 118451483
N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide
CID 118451525
N-[3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide
CID 118451526
N-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide
CID 118451527
N-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 76072680

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@@H](O)CN2CC[C@@](C)(CNC(=O)c3ccc(-n4cnnn4)cn3)C2)ccc2c1COC2=O.Cc1c([C@@H](O)CN2CC[C@](C)(CNC(=O)c3ccc(-n4cnnn4)cn3)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-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?
The InChIKey is HUCOIMICZPVGFO-KFKNAVGZSA-N. The full InChI is InChI=1S/2C24H27N7O4/c2*1-15-17(4-5-18-19(15)11-35-23(18)34)21(32)10-30-8-7-24(2,13-30)12-26-22(33)20-6-3-16(9-25-20)31-14-27-28-29-31/h2*3-6,9,14,21,32H,7-8,10-13H2,1-2H3,(H,26,33)/t21-,24+;21-,24-/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-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?
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 has a molecular weight of 955.05 g/mol, XLogP of 2.42, 14 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-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 is sourced from PubChem (CID 158588295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).