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

C24H27N7O4 — CID 90192693

IUPACN-[[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
SMILESCc1c([C@@H](O)CN2CCC(C)(CNC(=O)c3ccc(-n4cnnn4)nc3)C2)ccc2c1COC2=O
InChIInChI=1S/C24H27N7O4/c1-15-17(4-5-18-19(15)11-35-23(18)34)20(32)10-30-8-7-24(2,13-30)12-26-22(33)16-3-6-21(25-9-16)31-14-27-28-29-31/h3-6,9,14,20,32H,7-8,10-13H2,1-2H3,(H,26,33)/t20-,24?/m0/s1
InChIKeySEEKGTYUJFMKMX-QHELBMECSA-N
MW477.53 g/mol
LogP1.21
Rot. Bonds7

About 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

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 (PubChem CID 90192693) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID90192693
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC NameN-[[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
SMILESCc1c([C@@H](O)CN2CCC(C)(CNC(=O)c3ccc(-n4cnnn4)nc3)C2)ccc2c1COC2=O
InChIInChI=1S/C24H27N7O4/c1-15-17(4-5-18-19(15)11-35-23(18)34)20(32)10-30-8-7-24(2,13-30)12-26-22(33)16-3-6-21(25-9-16)31-14-27-28-29-31/h3-6,9,14,20,32H,7-8,10-13H2,1-2H3,(H,26,33)/t20-,24?/m0/s1
InChIKeySEEKGTYUJFMKMX-QHELBMECSA-N
XLogP1.21
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@@H](O)CN2CCC(C)(CNC(=O)c3ccc(-n4cnnn4)nc3)C2)ccc2c1COC2=O.
What is the InChIKey of 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?
The InChIKey is SEEKGTYUJFMKMX-QHELBMECSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-15-17(4-5-18-19(15)11-35-23(18)34)20(32)10-30-8-7-24(2,13-30)12-26-22(33)16-3-6-21(25-9-16)31-14-27-28-29-31/h3-6,9,14,20,32H,7-8,10-13H2,1-2H3,(H,26,33)/t20-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.53 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90192693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).