8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione

C33H55N11O3 — CID 138517333

IUPAC8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCNCCN(C)Cc1cn(N2CCC3(CCC(c4[nH]ncc4CN(C)CCNC)CC3)C2O)nc1C1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C33H55N11O3/c1-34-14-17-41(3)20-25-19-36-39-27(25)23-5-9-32(10-6-23)13-16-43(30(32)46)44-22-26(21-42(4)18-15-35-2)28(40-44)24-7-11-33(12-8-24)29(45)37-31(47)38-33/h19,22-24,30,34-35,46H,5-18,20-21H2,1-4H3,(H,36,39)(H2,37,38,45,47)
InChIKeyBPBDKSKABXAEQN-UHFFFAOYSA-N
MW653.88 g/mol
LogP1.15
Rot. Bonds13

About 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 138517333) has the molecular formula C33H55N11O3 and a molecular weight of 653.88 g/mol. Its IUPAC name is 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID138517333
Molecular FormulaC33H55N11O3
Molecular Weight653.88 g/mol
Exact Mass653.45
IUPAC Name8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCNCCN(C)Cc1cn(N2CCC3(CCC(c4[nH]ncc4CN(C)CCNC)CC3)C2O)nc1C1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C33H55N11O3/c1-34-14-17-41(3)20-25-19-36-39-27(25)23-5-9-32(10-6-23)13-16-43(30(32)46)44-22-26(21-42(4)18-15-35-2)28(40-44)24-7-11-33(12-8-24)29(45)37-31(47)38-33/h19,22-24,30,34-35,46H,5-18,20-21H2,1-4H3,(H,36,39)(H2,37,38,45,47)
InChIKeyBPBDKSKABXAEQN-UHFFFAOYSA-N
XLogP1.15
TPSA158.71 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.88
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 138517333) is 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione is CNCCN(C)Cc1cn(N2CCC3(CCC(c4[nH]ncc4CN(C)CCNC)CC3)C2O)nc1C1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is BPBDKSKABXAEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N11O3/c1-34-14-17-41(3)20-25-19-36-39-27(25)23-5-9-32(10-6-23)13-16-43(30(32)46)44-22-26(21-42(4)18-15-35-2)28(40-44)24-7-11-33(12-8-24)29(45)37-31(47)38-33/h19,22-24,30,34-35,46H,5-18,20-21H2,1-4H3,(H,36,39)(H2,37,38,45,47).
What are the key properties of 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 653.88 g/mol, XLogP of 1.15, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-hydroxy-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-2-yl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 138517333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).