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

C48H54N14O10 — CID 158444106

IUPACN-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
SMILESCO[C@@H]1CN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC[C@@H]1NC(=O)c1ccc(-n2cnnn2)nc1.CO[C@H]1CN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC[C@H]1NC(=O)c1ccc(-n2cnnn2)nc1
InChIInChI=1S/2C24H27N7O5/c2*1-14-16(4-5-17-18(14)12-36-24(17)34)20(32)10-30-8-7-19(21(11-30)35-2)27-23(33)15-3-6-22(25-9-15)31-13-26-28-29-31/h2*3-6,9,13,19-21,32H,7-8,10-12H2,1-2H3,(H,27,33)/t19-,20+,21+;19-,20-,21+/m10/s1
InChIKeyHDEFWGGZCVETHB-WLQXILBZSA-N
MW987.05 g/mol
LogP1.18
Rot. Bonds14

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

N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide (PubChem CID 158444106) has the molecular formula C48H54N14O10 and a molecular weight of 987.05 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
PubChem CID158444106
Molecular FormulaC48H54N14O10
Molecular Weight987.05 g/mol
Exact Mass986.41
IUPAC NameN-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
SMILESCO[C@@H]1CN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC[C@@H]1NC(=O)c1ccc(-n2cnnn2)nc1.CO[C@H]1CN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC[C@H]1NC(=O)c1ccc(-n2cnnn2)nc1
InChIInChI=1S/2C24H27N7O5/c2*1-14-16(4-5-17-18(14)12-36-24(17)34)20(32)10-30-8-7-19(21(11-30)35-2)27-23(33)15-3-6-22(25-9-15)31-13-26-28-29-31/h2*3-6,9,13,19-21,32H,7-8,10-12H2,1-2H3,(H,27,33)/t19-,20+,21+;19-,20-,21+/m10/s1
InChIKeyHDEFWGGZCVETHB-WLQXILBZSA-N
XLogP1.18
TPSA289.18 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.05
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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

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Related Compounds

5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087546
5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557028
5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557029
5-((1R)-2-(8-(6-(1H-Tetrazol-1-yl)nicotinoyl)-2,8-diazaspiro[5.5]undecan-2-yl)-1-hydroxyethyl)-4-methylisobenzofuran-1(3H)-one
CID 71557648
5-((1R)-2-(7-(6-(1H-Tetrazol-1-yl)nicotinoyl)-2,7-diazaspiro[4.5]decan-2-yl)-1-hydroxyethyl)-4-methylisobenzofuran-1(3H)-one
CID 71557649
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
5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557808
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
US9751881, Example 6
CID 117847379
US9751881, Example 72
CID 117852220
US10723723, Example 143
CID 139388154
N-[(3S,4R)-3-fluoro-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 76072651

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-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 158444106) is N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide is CO[C@@H]1CN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC[C@@H]1NC(=O)c1ccc(-n2cnnn2)nc1.CO[C@H]1CN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC[C@H]1NC(=O)c1ccc(-n2cnnn2)nc1.
What is the InChIKey of N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is HDEFWGGZCVETHB-WLQXILBZSA-N. The full InChI is InChI=1S/2C24H27N7O5/c2*1-14-16(4-5-17-18(14)12-36-24(17)34)20(32)10-30-8-7-19(21(11-30)35-2)27-23(33)15-3-6-22(25-9-15)31-13-26-28-29-31/h2*3-6,9,13,19-21,32H,7-8,10-12H2,1-2H3,(H,27,33)/t19-,20+,21+;19-,20-,21+/m10/s1.
What are the key properties of N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 987.05 g/mol, XLogP of 1.18, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide;N-[(3S,4R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 158444106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).