3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol

C21H42N4O2 — CID 138626154

IUPAC3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol
SMILESCC(C)N1CC(CC(C)N2CCN(CC(O)CO)CC2)NC2(CCCC2)C1
InChIInChI=1S/C21H42N4O2/c1-17(2)25-13-19(22-21(16-25)6-4-5-7-21)12-18(3)24-10-8-23(9-11-24)14-20(27)15-26/h17-20,22,26-27H,4-16H2,1-3H3
InChIKeyRKOPSLBIDAAXFR-UHFFFAOYSA-N
MW382.59 g/mol
LogP0.73
Rot. Bonds7

About 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol

3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol (PubChem CID 138626154) has the molecular formula C21H42N4O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol
PubChem CID138626154
Molecular FormulaC21H42N4O2
Molecular Weight382.59 g/mol
Exact Mass382.33
IUPAC Name3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol
SMILESCC(C)N1CC(CC(C)N2CCN(CC(O)CO)CC2)NC2(CCCC2)C1
InChIInChI=1S/C21H42N4O2/c1-17(2)25-13-19(22-21(16-25)6-4-5-7-21)12-18(3)24-10-8-23(9-11-24)14-20(27)15-26/h17-20,22,26-27H,4-16H2,1-3H3
InChIKeyRKOPSLBIDAAXFR-UHFFFAOYSA-N
XLogP0.73
TPSA62.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol (CID 138626154) is 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol is CC(C)N1CC(CC(C)N2CCN(CC(O)CO)CC2)NC2(CCCC2)C1.
What is the InChIKey of 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol?
The InChIKey is RKOPSLBIDAAXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O2/c1-17(2)25-13-19(22-21(16-25)6-4-5-7-21)12-18(3)24-10-8-23(9-11-24)14-20(27)15-26/h17-20,22,26-27H,4-16H2,1-3H3.
What are the key properties of 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol?
3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol has a molecular weight of 382.59 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(9-propan-2-yl-6,9-diazaspiro[4.5]decan-7-yl)propan-2-yl]piperazin-1-yl]propane-1,2-diol is sourced from PubChem (CID 138626154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).