8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H22N4O4 — CID 66547109

IUPAC8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2)N1
InChIInChI=1S/C21H22N4O4/c26-19-21(24-20(27)23-19)7-10-25(11-8-21)12-14-3-5-15(6-4-14)17-13-28-16-2-1-9-22-18(16)29-17/h1-6,9,17H,7-8,10-13H2,(H2,23,24,26,27)/t17-/m1/s1
InChIKeyMYMNOQZYORQIDN-QGZVFWFLSA-N
MW394.43 g/mol
LogP1.77
Rot. Bonds3

About 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 66547109) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID66547109
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2)N1
InChIInChI=1S/C21H22N4O4/c26-19-21(24-20(27)23-19)7-10-25(11-8-21)12-14-3-5-15(6-4-14)17-13-28-16-2-1-9-22-18(16)29-17/h1-6,9,17H,7-8,10-13H2,(H2,23,24,26,27)/t17-/m1/s1
InChIKeyMYMNOQZYORQIDN-QGZVFWFLSA-N
XLogP1.77
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 66547109) is 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2)N1.
What is the InChIKey of 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is MYMNOQZYORQIDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-19-21(24-20(27)23-19)7-10-25(11-8-21)12-14-3-5-15(6-4-14)17-13-28-16-2-1-9-22-18(16)29-17/h1-6,9,17H,7-8,10-13H2,(H2,23,24,26,27)/t17-/m1/s1.
What are the key properties of 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 394.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 66547109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).