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

C23H25N7O4 — CID 90190428

IUPACN-[[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
SMILESCc1c([C@H](O)CN2CCC(CNC(=O)c3ccc(-n4cnnn4)cn3)C2)ccc2c1COC2=O
InChIInChI=1S/C23H25N7O4/c1-14-17(3-4-18-19(14)12-34-23(18)33)21(31)11-29-7-6-15(10-29)8-25-22(32)20-5-2-16(9-24-20)30-13-26-27-28-30/h2-5,9,13,15,21,31H,6-8,10-12H2,1H3,(H,25,32)/t15?,21-/m1/s1
InChIKeyWVIPUNJPKZVBTM-MZVUKIKXSA-N
MW463.50 g/mol
LogP0.82
Rot. Bonds7

About 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

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 (PubChem CID 90190428) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID90190428
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC NameN-[[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
SMILESCc1c([C@H](O)CN2CCC(CNC(=O)c3ccc(-n4cnnn4)cn3)C2)ccc2c1COC2=O
InChIInChI=1S/C23H25N7O4/c1-14-17(3-4-18-19(14)12-34-23(18)33)21(31)11-29-7-6-15(10-29)8-25-22(32)20-5-2-16(9-24-20)30-13-26-27-28-30/h2-5,9,13,15,21,31H,6-8,10-12H2,1H3,(H,25,32)/t15?,21-/m1/s1
InChIKeyWVIPUNJPKZVBTM-MZVUKIKXSA-N
XLogP0.82
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@H](O)CN2CCC(CNC(=O)c3ccc(-n4cnnn4)cn3)C2)ccc2c1COC2=O.
What is the InChIKey of 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?
The InChIKey is WVIPUNJPKZVBTM-MZVUKIKXSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-14-17(3-4-18-19(14)12-34-23(18)33)21(31)11-29-7-6-15(10-29)8-25-22(32)20-5-2-16(9-24-20)30-13-26-27-28-30/h2-5,9,13,15,21,31H,6-8,10-12H2,1H3,(H,25,32)/t15?,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.50 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90190428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).