1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea

C18H27N3O2 — CID 124844083

IUPAC1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea
SMILESCCc1ccnc(CNC(=O)N[C@H]2CCCC23CCOCC3)c1
InChIInChI=1S/C18H27N3O2/c1-2-14-5-9-19-15(12-14)13-20-17(22)21-16-4-3-6-18(16)7-10-23-11-8-18/h5,9,12,16H,2-4,6-8,10-11,13H2,1H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyFPKZULRUAAQQES-INIZCTEOSA-N
MW317.43 g/mol
LogP2.79
Rot. Bonds4

About 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea

1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea (PubChem CID 124844083) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea.

Molecular Properties

Compound Name1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea
PubChem CID124844083
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea
SMILESCCc1ccnc(CNC(=O)N[C@H]2CCCC23CCOCC3)c1
InChIInChI=1S/C18H27N3O2/c1-2-14-5-9-19-15(12-14)13-20-17(22)21-16-4-3-6-18(16)7-10-23-11-8-18/h5,9,12,16H,2-4,6-8,10-11,13H2,1H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyFPKZULRUAAQQES-INIZCTEOSA-N
XLogP2.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea?
The IUPAC name of 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea (CID 124844083) is 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea.
What is the SMILES notation for 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea?
The canonical SMILES for 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea is CCc1ccnc(CNC(=O)N[C@H]2CCCC23CCOCC3)c1.
What is the InChIKey of 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea?
The InChIKey is FPKZULRUAAQQES-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-14-5-9-19-15(12-14)13-20-17(22)21-16-4-3-6-18(16)7-10-23-11-8-18/h5,9,12,16H,2-4,6-8,10-11,13H2,1H3,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea?
1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea has a molecular weight of 317.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-2-pyridinyl)methyl]-3-[(4S)-8-oxaspiro[4.5]decan-4-yl]urea is sourced from PubChem (CID 124844083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).