(5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H31N6O2+ — CID 9452774

IUPAC(5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[NH+]1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C20H30N6O2/c1-15-11-19(2,3)13-20(12-15)16(27)26(18(28)23-20)14-24-7-9-25(10-8-24)17-21-5-4-6-22-17/h4-6,15H,7-14H2,1-3H3,(H,23,28)/p+1/t15-,20-/m0/s1
InChIKeyIIJPVOYMHJYOHQ-YWZLYKJASA-O
MW387.51 g/mol
LogP0.28
Rot. Bonds3

About (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9452774) has the molecular formula C20H31N6O2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9452774
Molecular FormulaC20H31N6O2+
Molecular Weight387.51 g/mol
Exact Mass387.25
IUPAC Name(5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[NH+]1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C20H30N6O2/c1-15-11-19(2,3)13-20(12-15)16(27)26(18(28)23-20)14-24-7-9-25(10-8-24)17-21-5-4-6-22-17/h4-6,15H,7-14H2,1-3H3,(H,23,28)/p+1/t15-,20-/m0/s1
InChIKeyIIJPVOYMHJYOHQ-YWZLYKJASA-O
XLogP0.28
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 50.28
H-Bond Donors ≤ 52
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,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9452774) is (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[NH+]1CCN(c3ncccn3)CC1)C2=O.
What is the InChIKey of (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is IIJPVOYMHJYOHQ-YWZLYKJASA-O. The full InChI is InChI=1S/C20H30N6O2/c1-15-11-19(2,3)13-20(12-15)16(27)26(18(28)23-20)14-24-7-9-25(10-8-24)17-21-5-4-6-22-17/h4-6,15H,7-14H2,1-3H3,(H,23,28)/p+1/t15-,20-/m0/s1.
What are the key properties of (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 387.51 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9452774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).