3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine

C24H46N4O — CID 155599509

IUPAC3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine
SMILESC=C(NCC1CC2(CCN(CCCN3CCN(C(C)C)CC3)CC2)CO1)C(C)C
InChIInChI=1S/C24H46N4O/c1-20(2)22(5)25-18-23-17-24(19-29-23)7-11-26(12-8-24)9-6-10-27-13-15-28(16-14-27)21(3)4/h20-21,23,25H,5-19H2,1-4H3
InChIKeyAJNQOVYZRRHKTN-UHFFFAOYSA-N
MW406.66 g/mol
LogP3.03
Rot. Bonds9

About 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine

3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine (PubChem CID 155599509) has the molecular formula C24H46N4O and a molecular weight of 406.66 g/mol. Its IUPAC name is 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine
PubChem CID155599509
Molecular FormulaC24H46N4O
Molecular Weight406.66 g/mol
Exact Mass406.37
IUPAC Name3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine
SMILESC=C(NCC1CC2(CCN(CCCN3CCN(C(C)C)CC3)CC2)CO1)C(C)C
InChIInChI=1S/C24H46N4O/c1-20(2)22(5)25-18-23-17-24(19-29-23)7-11-26(12-8-24)9-6-10-27-13-15-28(16-14-27)21(3)4/h20-21,23,25H,5-19H2,1-4H3
InChIKeyAJNQOVYZRRHKTN-UHFFFAOYSA-N
XLogP3.03
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine?
The IUPAC name of 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine (CID 155599509) is 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine.
What is the SMILES notation for 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine?
The canonical SMILES for 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine is C=C(NCC1CC2(CCN(CCCN3CCN(C(C)C)CC3)CC2)CO1)C(C)C.
What is the InChIKey of 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine?
The InChIKey is AJNQOVYZRRHKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O/c1-20(2)22(5)25-18-23-17-24(19-29-23)7-11-26(12-8-24)9-6-10-27-13-15-28(16-14-27)21(3)4/h20-21,23,25H,5-19H2,1-4H3.
What are the key properties of 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine?
3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine has a molecular weight of 406.66 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine is sourced from PubChem (CID 155599509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).