1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea

C18H28N4O2 — CID 98897243

IUPAC1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
SMILESCN(C)C(=O)N[C@H]1CCOC2(CCN(Cc3cccnc3)CC2)C1
InChIInChI=1S/C18H28N4O2/c1-21(2)17(23)20-16-5-11-24-18(12-16)6-9-22(10-7-18)14-15-4-3-8-19-13-15/h3-4,8,13,16H,5-7,9-12,14H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyINCKVZFYQKEJDL-INIZCTEOSA-N
MW332.45 g/mol
LogP1.87
Rot. Bonds3

About 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea

1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea (PubChem CID 98897243) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
PubChem CID98897243
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
SMILESCN(C)C(=O)N[C@H]1CCOC2(CCN(Cc3cccnc3)CC2)C1
InChIInChI=1S/C18H28N4O2/c1-21(2)17(23)20-16-5-11-24-18(12-16)6-9-22(10-7-18)14-15-4-3-8-19-13-15/h3-4,8,13,16H,5-7,9-12,14H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyINCKVZFYQKEJDL-INIZCTEOSA-N
XLogP1.87
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476683
3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131648359
1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 133141286
3-[9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131661376
1-methyl-N-[(5S,9S)-2-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide
CID 124820308
2-methyl-N-[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide
CID 118745549
3-(dimethylcarbamoylamino)-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 131662056
3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 133141859
1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97483726
N,N-dimethyl-2-[10-oxo-3-(pyridin-3-ylmethyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]acetamide
CID 155503725
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylacetamide
CID 77087174
N-[(5R,9R)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide
CID 97476036

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea (CID 98897243) is 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea is CN(C)C(=O)N[C@H]1CCOC2(CCN(Cc3cccnc3)CC2)C1.
What is the InChIKey of 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The InChIKey is INCKVZFYQKEJDL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-21(2)17(23)20-16-5-11-24-18(12-16)6-9-22(10-7-18)14-15-4-3-8-19-13-15/h3-4,8,13,16H,5-7,9-12,14H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea has a molecular weight of 332.45 g/mol, XLogP of 1.87, 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-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 98897243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).