1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea

C15H25N5O2 — CID 134689540

IUPAC1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea
SMILESCN(C)C(=O)N[C@@H]1CN(Cc2nccn2C)C2CCCOC21
InChIInChI=1S/C15H25N5O2/c1-18(2)15(21)17-11-9-20(10-13-16-6-7-19(13)3)12-5-4-8-22-14(11)12/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,17,21)/t11-,12?,14?/m1/s1
InChIKeyOFQAPFFZBHCUQR-LKSINWNRSA-N
MW307.40 g/mol
LogP0.42
Rot. Bonds3

About 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea

1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea (PubChem CID 134689540) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea
PubChem CID134689540
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea
SMILESCN(C)C(=O)N[C@@H]1CN(Cc2nccn2C)C2CCCOC21
InChIInChI=1S/C15H25N5O2/c1-18(2)15(21)17-11-9-20(10-13-16-6-7-19(13)3)12-5-4-8-22-14(11)12/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,17,21)/t11-,12?,14?/m1/s1
InChIKeyOFQAPFFZBHCUQR-LKSINWNRSA-N
XLogP0.42
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-[[(6S)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]urea
CID 75367241
1-[2-(1-Methylimidazol-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75451372
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379097
(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460287
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460310
1,1-Dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea
CID 118739795
N-cyclopentyl-N'-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)urea
CID 56742077
N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 71887226
2-cyclopentyloxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)acetamide
CID 86772132
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrrolidine-1-sulfonamide
CID 127958386
1-(2,3,3a,4,5,6,7,7a-Octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea
CID 128611605
1-[(2R,3S)-2-ethyloxolan-3-yl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ylmethyl)urea
CID 164636529

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea (CID 134689540) is 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea is CN(C)C(=O)N[C@@H]1CN(Cc2nccn2C)C2CCCOC21.
What is the InChIKey of 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea?
The InChIKey is OFQAPFFZBHCUQR-LKSINWNRSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-18(2)15(21)17-11-9-20(10-13-16-6-7-19(13)3)12-5-4-8-22-14(11)12/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,17,21)/t11-,12?,14?/m1/s1.
What are the key properties of 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea?
1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea has a molecular weight of 307.40 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3R)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]urea is sourced from PubChem (CID 134689540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).