1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea

C20H30N4O3 — CID 125179435

IUPAC1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea
SMILESCC(C)=CCN1CCC2(CC[C@@H](CNC(=O)Nc3ccc[nH]c3=O)O2)CC1
InChIInChI=1S/C20H30N4O3/c1-15(2)6-11-24-12-8-20(9-13-24)7-5-16(27-20)14-22-19(26)23-17-4-3-10-21-18(17)25/h3-4,6,10,16H,5,7-9,11-14H2,1-2H3,(H,21,25)(H2,22,23,26)/t16-/m0/s1
InChIKeyZFKVMEXQLQWOPC-INIZCTEOSA-N
MW374.49 g/mol
LogP2.48
Rot. Bonds5

About 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea

1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea (PubChem CID 125179435) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea
PubChem CID125179435
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea
SMILESCC(C)=CCN1CCC2(CC[C@@H](CNC(=O)Nc3ccc[nH]c3=O)O2)CC1
InChIInChI=1S/C20H30N4O3/c1-15(2)6-11-24-12-8-20(9-13-24)7-5-16(27-20)14-22-19(26)23-17-4-3-10-21-18(17)25/h3-4,6,10,16H,5,7-9,11-14H2,1-2H3,(H,21,25)(H2,22,23,26)/t16-/m0/s1
InChIKeyZFKVMEXQLQWOPC-INIZCTEOSA-N
XLogP2.48
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea?
The IUPAC name of 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea (CID 125179435) is 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea.
What is the SMILES notation for 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea?
The canonical SMILES for 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea is CC(C)=CCN1CCC2(CC[C@@H](CNC(=O)Nc3ccc[nH]c3=O)O2)CC1.
What is the InChIKey of 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea?
The InChIKey is ZFKVMEXQLQWOPC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15(2)6-11-24-12-8-20(9-13-24)7-5-16(27-20)14-22-19(26)23-17-4-3-10-21-18(17)25/h3-4,6,10,16H,5,7-9,11-14H2,1-2H3,(H,21,25)(H2,22,23,26)/t16-/m0/s1.
What are the key properties of 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea?
1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea has a molecular weight of 374.49 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea is sourced from PubChem (CID 125179435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).