1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea

C18H29N3O4 — CID 131688282

IUPAC1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea
SMILESCNC(=O)NCC1CCC2(CCN(C(=O)C3[C@H]4COC[C@@H]34)CC2)CO1
InChIInChI=1S/C18H29N3O4/c1-19-17(23)20-8-12-2-3-18(11-25-12)4-6-21(7-5-18)16(22)15-13-9-24-10-14(13)15/h12-15H,2-11H2,1H3,(H2,19,20,23)/t12?,13-,14+,15?
InChIKeyFCHLONJLARMFAL-HFDVOGEKSA-N
MW351.45 g/mol
LogP0.60
Rot. Bonds3

About 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea

1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea (PubChem CID 131688282) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea
PubChem CID131688282
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea
SMILESCNC(=O)NCC1CCC2(CCN(C(=O)C3[C@H]4COC[C@@H]34)CC2)CO1
InChIInChI=1S/C18H29N3O4/c1-19-17(23)20-8-12-2-3-18(11-25-12)4-6-21(7-5-18)16(22)15-13-9-24-10-14(13)15/h12-15H,2-11H2,1H3,(H2,19,20,23)/t12?,13-,14+,15?
InChIKeyFCHLONJLARMFAL-HFDVOGEKSA-N
XLogP0.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea with MolForge

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Related Compounds

1-[[(3R)-9-benzoyl-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-3-methylurea
CID 97490738
1-methyl-3-[[(3R)-9-(pyridine-2-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea
CID 97490740
1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea
CID 131642287
1-[[9-(3-methoxypyridine-4-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-3-methylurea
CID 131691202
N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethylpyridine-2-carboxamide
CID 136559330
2-methyl-1-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
CID 131684144
2-(1-methylpiperidin-4-yl)oxy-N-(6-oxaspiro[3.5]nonan-7-ylmethyl)acetamide
CID 136565795
[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131684868
N-(2-oxa-9-azaspiro[5.5]undecan-3-ylmethyl)oxolane-3-carboxamide
CID 134078636
1-methyl-3-[(4-prop-2-enoylmorpholin-2-yl)methyl]urea
CID 139015420
2-[(6-methyl-2-pyridinyl)methyl]-8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 131687291
[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(oxan-4-yl)methanone
CID 97418040

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea?
The IUPAC name of 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea (CID 131688282) is 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea is CNC(=O)NCC1CCC2(CCN(C(=O)C3[C@H]4COC[C@@H]34)CC2)CO1.
What is the InChIKey of 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea?
The InChIKey is FCHLONJLARMFAL-HFDVOGEKSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-19-17(23)20-8-12-2-3-18(11-25-12)4-6-21(7-5-18)16(22)15-13-9-24-10-14(13)15/h12-15H,2-11H2,1H3,(H2,19,20,23)/t12?,13-,14+,15?.
What are the key properties of 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea?
1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea has a molecular weight of 351.45 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea is sourced from PubChem (CID 131688282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).