1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea

C18H27N3O2 — CID 97235585

IUPAC1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@@H](NC(=O)N[C@H]1CCOC2(CCCC2)C1)c1ccncc1
InChIInChI=1S/C18H27N3O2/c1-2-16(14-5-10-19-11-6-14)21-17(22)20-15-7-12-23-18(13-15)8-3-4-9-18/h5-6,10-11,15-16H,2-4,7-9,12-13H2,1H3,(H2,20,21,22)/t15-,16+/m0/s1
InChIKeyVLNZHJSGIRIXFC-JKSUJKDBSA-N
MW317.43 g/mol
LogP3.32
Rot. Bonds4

About 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea

1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea (PubChem CID 97235585) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea.

Molecular Properties

Compound Name1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea
PubChem CID97235585
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@@H](NC(=O)N[C@H]1CCOC2(CCCC2)C1)c1ccncc1
InChIInChI=1S/C18H27N3O2/c1-2-16(14-5-10-19-11-6-14)21-17(22)20-15-7-12-23-18(13-15)8-3-4-9-18/h5-6,10-11,15-16H,2-4,7-9,12-13H2,1H3,(H2,20,21,22)/t15-,16+/m0/s1
InChIKeyVLNZHJSGIRIXFC-JKSUJKDBSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea?
The IUPAC name of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea (CID 97235585) is 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea.
What is the SMILES notation for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea?
The canonical SMILES for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea is CC[C@@H](NC(=O)N[C@H]1CCOC2(CCCC2)C1)c1ccncc1.
What is the InChIKey of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea?
The InChIKey is VLNZHJSGIRIXFC-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-16(14-5-10-19-11-6-14)21-17(22)20-15-7-12-23-18(13-15)8-3-4-9-18/h5-6,10-11,15-16H,2-4,7-9,12-13H2,1H3,(H2,20,21,22)/t15-,16+/m0/s1.
What are the key properties of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea?
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea has a molecular weight of 317.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea is sourced from PubChem (CID 97235585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).