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

C23H25N7O5 — CID 131966443

IUPACN-[(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
SMILESCc1c([C@@H](O)CN2CC[C@H](NC(=O)c3ccc(-n4cnnn4)nc3)[C@H](O)C2)ccc2c1COC2=O
InChIInChI=1S/C23H25N7O5/c1-13-15(3-4-16-17(13)11-35-23(16)34)19(31)9-29-7-6-18(20(32)10-29)26-22(33)14-2-5-21(24-8-14)30-12-25-27-28-30/h2-5,8,12,18-20,31-32H,6-7,9-11H2,1H3,(H,26,33)/t18-,19-,20+/m0/s1
InChIKeyQNRWMMIOUKALNP-SLFFLAALSA-N
MW479.50 g/mol
LogP-0.07
Rot. Bonds6

About 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

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 (PubChem CID 131966443) has the molecular formula C23H25N7O5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID131966443
Molecular FormulaC23H25N7O5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC NameN-[(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
SMILESCc1c([C@@H](O)CN2CC[C@H](NC(=O)c3ccc(-n4cnnn4)nc3)[C@H](O)C2)ccc2c1COC2=O
InChIInChI=1S/C23H25N7O5/c1-13-15(3-4-16-17(13)11-35-23(16)34)19(31)9-29-7-6-18(20(32)10-29)26-22(33)14-2-5-21(24-8-14)30-12-25-27-28-30/h2-5,8,12,18-20,31-32H,6-7,9-11H2,1H3,(H,26,33)/t18-,19-,20+/m0/s1
InChIKeyQNRWMMIOUKALNP-SLFFLAALSA-N
XLogP-0.07
TPSA155.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@@H](O)CN2CC[C@H](NC(=O)c3ccc(-n4cnnn4)nc3)[C@H](O)C2)ccc2c1COC2=O.
What is the InChIKey of 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?
The InChIKey is QNRWMMIOUKALNP-SLFFLAALSA-N. The full InChI is InChI=1S/C23H25N7O5/c1-13-15(3-4-16-17(13)11-35-23(16)34)19(31)9-29-7-6-18(20(32)10-29)26-22(33)14-2-5-21(24-8-14)30-12-25-27-28-30/h2-5,8,12,18-20,31-32H,6-7,9-11H2,1H3,(H,26,33)/t18-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 479.50 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131966443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).