(5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C23H32N4O4S — CID 31325430

IUPAC(5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O
InChIInChI=1S/C23H32N4O4S/c1-17-5-2-3-10-23(17)21(28)27(22(29)24-23)16-25-11-13-26(14-12-25)32(30,31)20-9-8-18-6-4-7-19(18)15-20/h8-9,15,17H,2-7,10-14,16H2,1H3,(H,24,29)/t17-,23-/m0/s1
InChIKeyVNHJYTMHWOEUKV-SBUREZEXSA-N
MW460.60 g/mol
LogP1.94
Rot. Bonds4

About (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 31325430) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID31325430
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name(5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O
InChIInChI=1S/C23H32N4O4S/c1-17-5-2-3-10-23(17)21(28)27(22(29)24-23)16-25-11-13-26(14-12-25)32(30,31)20-9-8-18-6-4-7-19(18)15-20/h8-9,15,17H,2-7,10-14,16H2,1H3,(H,24,29)/t17-,23-/m0/s1
InChIKeyVNHJYTMHWOEUKV-SBUREZEXSA-N
XLogP1.94
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 31325430) is (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O.
What is the InChIKey of (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is VNHJYTMHWOEUKV-SBUREZEXSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-17-5-2-3-10-23(17)21(28)27(22(29)24-23)16-25-11-13-26(14-12-25)32(30,31)20-9-8-18-6-4-7-19(18)15-20/h8-9,15,17H,2-7,10-14,16H2,1H3,(H,24,29)/t17-,23-/m0/s1.
What are the key properties of (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 460.60 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 31325430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).