(4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one

C19H23N3O2S — CID 97484989

IUPAC(4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(CN2CC[C@]3(C2)C(=O)NC[C@@H]3COc2ccccn2)s1
InChIInChI=1S/C19H23N3O2S/c1-14-5-6-16(25-14)11-22-9-7-19(13-22)15(10-21-18(19)23)12-24-17-4-2-3-8-20-17/h2-6,8,15H,7,9-13H2,1H3,(H,21,23)/t15-,19-/m1/s1
InChIKeyXZBLYHSTMLMEHZ-DNVCBOLYSA-N
MW357.48 g/mol
LogP2.47
Rot. Bonds5

About (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one

(4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97484989) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97484989
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(CN2CC[C@]3(C2)C(=O)NC[C@@H]3COc2ccccn2)s1
InChIInChI=1S/C19H23N3O2S/c1-14-5-6-16(25-14)11-22-9-7-19(13-22)15(10-21-18(19)23)12-24-17-4-2-3-8-20-17/h2-6,8,15H,7,9-13H2,1H3,(H,21,23)/t15-,19-/m1/s1
InChIKeyXZBLYHSTMLMEHZ-DNVCBOLYSA-N
XLogP2.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124818084
(4R,5S)-7-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97485564
(4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97485043
(4S,5S)-7-(furan-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97482590
(4S,5R)-7-methyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124814377
(4S,5S)-4-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155832919
(4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693538
(4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 171695069
(4R,5S)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 125250254
(4S,5S)-7-(pyridin-3-ylmethyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97483654
(4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831381
(5S)-2-[(5-methylthiophen-2-yl)methyl]-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 97370344

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97484989) is (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one is Cc1ccc(CN2CC[C@]3(C2)C(=O)NC[C@@H]3COc2ccccn2)s1.
What is the InChIKey of (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is XZBLYHSTMLMEHZ-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14-5-6-16(25-14)11-22-9-7-19(13-22)15(10-21-18(19)23)12-24-17-4-2-3-8-20-17/h2-6,8,15H,7,9-13H2,1H3,(H,21,23)/t15-,19-/m1/s1.
What are the key properties of (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one?
(4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 357.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97484989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).