4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile

C24H23N5O3 — CID 137350993

IUPAC4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CCO[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C24H23N5O3/c1-15-7-23(26-10-18(15)8-25)29-12-17(9-27-29)11-28-5-6-31-22(13-28)19-3-4-20-21(16(19)2)14-32-24(20)30/h3-4,7,9-10,12,22H,5-6,11,13-14H2,1-2H3/t22-/m0/s1
InChIKeyHWABUIBUCAPVSQ-QFIPXVFZSA-N
MW429.48 g/mol
LogP3.00
Rot. Bonds4

About 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile

4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile (PubChem CID 137350993) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
PubChem CID137350993
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CCO[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C24H23N5O3/c1-15-7-23(26-10-18(15)8-25)29-12-17(9-27-29)11-28-5-6-31-22(13-28)19-3-4-20-21(16(19)2)14-32-24(20)30/h3-4,7,9-10,12,22H,5-6,11,13-14H2,1-2H3/t22-/m0/s1
InChIKeyHWABUIBUCAPVSQ-QFIPXVFZSA-N
XLogP3.00
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US10501449, Example 83-I
CID 137351107
US10723723, Example 35
CID 134523724
4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087454
4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087469
4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
CID 69087541
5-[1-fluoro-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087545
5-[2-(1-{[6-(1H-tetrazol-1-yl)pyridin-3-yl]acetyl}piperidin-4-yl)ethyl]-2-benzofuran-1(3H)-one
CID 71516677
5-[(3R,9aR)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
CID 71604125
5-[(3S,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
CID 117689963
5-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
CID 117690258
5-[(3S,9aR)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
CID 117690396

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile (CID 137350993) is 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile is Cc1cc(-n2cc(CN3CCO[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is HWABUIBUCAPVSQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-15-7-23(26-10-18(15)8-25)29-12-17(9-27-29)11-28-5-6-31-22(13-28)19-3-4-20-21(16(19)2)14-32-24(20)30/h3-4,7,9-10,12,22H,5-6,11,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 429.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137350993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).