1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea

C17H26N4O2 — CID 97476683

IUPAC1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
SMILESCN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccncc3)C2)C1
InChIInChI=1S/C17H26N4O2/c1-20(2)16(22)19-15-5-10-23-17(11-15)6-9-21(13-17)12-14-3-7-18-8-4-14/h3-4,7-8,15H,5-6,9-13H2,1-2H3,(H,19,22)/t15-,17+/m0/s1
InChIKeyLOXOWQVRVZSLCX-DOTOQJQBSA-N
MW318.42 g/mol
LogP1.48
Rot. Bonds3

About 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea

1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea (PubChem CID 97476683) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
PubChem CID97476683
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
SMILESCN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccncc3)C2)C1
InChIInChI=1S/C17H26N4O2/c1-20(2)16(22)19-15-5-10-23-17(11-15)6-9-21(13-17)12-14-3-7-18-8-4-14/h3-4,7-8,15H,5-6,9-13H2,1-2H3,(H,19,22)/t15-,17+/m0/s1
InChIKeyLOXOWQVRVZSLCX-DOTOQJQBSA-N
XLogP1.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea (CID 97476683) is 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea is CN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccncc3)C2)C1.
What is the InChIKey of 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The InChIKey is LOXOWQVRVZSLCX-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-20(2)16(22)19-15-5-10-23-17(11-15)6-9-21(13-17)12-14-3-7-18-8-4-14/h3-4,7-8,15H,5-6,9-13H2,1-2H3,(H,19,22)/t15-,17+/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea has a molecular weight of 318.42 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 97476683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).