[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone

C19H28N2O2S — CID 97484929

IUPAC[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccc(C)s1)C2
InChIInChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)18(22)21-8-7-19(13-21)12-20(9-15-4-5-15)10-16(19)11-23-2/h3,6,15-16H,4-5,7-13H2,1-2H3/t16-,19+/m0/s1
InChIKeyOYOOIUMKNXRHOP-QFBILLFUSA-N
MW348.51 g/mol
LogP2.88
Rot. Bonds5

About [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone

[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 97484929) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID97484929
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccc(C)s1)C2
InChIInChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)18(22)21-8-7-19(13-21)12-20(9-15-4-5-15)10-16(19)11-23-2/h3,6,15-16H,4-5,7-13H2,1-2H3/t16-,19+/m0/s1
InChIKeyOYOOIUMKNXRHOP-QFBILLFUSA-N
XLogP2.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125213110
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155850977
cyclopent-3-en-1-yl-[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
CID 97482154
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851937
1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830688
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(3-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97487027
[(4R,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(furan-3-yl)methanone
CID 97486317
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97483543
(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487490
(4R,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487085
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97487163
(4R,5S)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 124793847

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone (CID 97484929) is [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccc(C)s1)C2.
What is the InChIKey of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is OYOOIUMKNXRHOP-QFBILLFUSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)18(22)21-8-7-19(13-21)12-20(9-15-4-5-15)10-16(19)11-23-2/h3,6,15-16H,4-5,7-13H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone?
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 348.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97484929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).