4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide

C25H32N2O4 — CID 59505995

IUPAC4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
SMILESC[C@H](O)[C@@H](C)Oc1ccc(C(=O)N[C@H]2COc3cc(CN4CCCC4)ccc3C2)cc1
InChIInChI=1S/C25H32N2O4/c1-17(28)18(2)31-23-9-7-20(8-10-23)25(29)26-22-14-21-6-5-19(13-24(21)30-16-22)15-27-11-3-4-12-27/h5-10,13,17-18,22,28H,3-4,11-12,14-16H2,1-2H3,(H,26,29)/t17-,18+,22+/m0/s1
InChIKeyXUYWYBDRZBVAKE-NJNPRVFISA-N
MW424.54 g/mol
LogP3.16
Rot. Bonds7

About 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide

4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide (PubChem CID 59505995) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide.

Molecular Properties

Compound Name4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
PubChem CID59505995
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
SMILESC[C@H](O)[C@@H](C)Oc1ccc(C(=O)N[C@H]2COc3cc(CN4CCCC4)ccc3C2)cc1
InChIInChI=1S/C25H32N2O4/c1-17(28)18(2)31-23-9-7-20(8-10-23)25(29)26-22-14-21-6-5-19(13-24(21)30-16-22)15-27-11-3-4-12-27/h5-10,13,17-18,22,28H,3-4,11-12,14-16H2,1-2H3,(H,26,29)/t17-,18+,22+/m0/s1
InChIKeyXUYWYBDRZBVAKE-NJNPRVFISA-N
XLogP3.16
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 59505946
4-[[(2S)-oxolan-2-yl]methoxy]-N-[(2R)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 25190242
4-[[(2S)-oxolan-2-yl]methoxy]-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 25164161
N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide
CID 59505786
N-cyclopropyl-4-(piperidin-1-ylmethyl)benzamide
CID 17407709
N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide
CID 25054984
1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 22580866
N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
CID 11476595
N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59505798
N-[1-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 53281706
N-[(2S)-6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 25190355
N-[(3R)-1-oxaspiro[4.4]nonan-3-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 97209452

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide?
The IUPAC name of 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide (CID 59505995) is 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide.
What is the SMILES notation for 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide?
The canonical SMILES for 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide is C[C@H](O)[C@@H](C)Oc1ccc(C(=O)N[C@H]2COc3cc(CN4CCCC4)ccc3C2)cc1.
What is the InChIKey of 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide?
The InChIKey is XUYWYBDRZBVAKE-NJNPRVFISA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(28)18(2)31-23-9-7-20(8-10-23)25(29)26-22-14-21-6-5-19(13-24(21)30-16-22)15-27-11-3-4-12-27/h5-10,13,17-18,22,28H,3-4,11-12,14-16H2,1-2H3,(H,26,29)/t17-,18+,22+/m0/s1.
What are the key properties of 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide?
4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide has a molecular weight of 424.54 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide is sourced from PubChem (CID 59505995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).