3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea

C17H26N4O3 — CID 97460361

IUPAC3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
SMILESCOc1ncccc1CN1C[C@H](NC(=O)N(C)C)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C17H26N4O3/c1-20(2)17(22)19-13-11-21(14-7-5-9-24-15(13)14)10-12-6-4-8-18-16(12)23-3/h4,6,8,13-15H,5,7,9-11H2,1-3H3,(H,19,22)/t13-,14-,15-/m0/s1
InChIKeyGLLZVGDXRBALAT-KKUMJFAQSA-N
MW334.42 g/mol
LogP1.09
Rot. Bonds4

About 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea

3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea (PubChem CID 97460361) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
PubChem CID97460361
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
SMILESCOc1ncccc1CN1C[C@H](NC(=O)N(C)C)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C17H26N4O3/c1-20(2)17(22)19-13-11-21(14-7-5-9-24-15(13)14)10-12-6-4-8-18-16(12)23-3/h4,6,8,13-15H,5,7,9-11H2,1-3H3,(H,19,22)/t13-,14-,15-/m0/s1
InChIKeyGLLZVGDXRBALAT-KKUMJFAQSA-N
XLogP1.09
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea with MolForge

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Related Compounds

3-[(3R,3aR,7aR)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97460357
3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
CID 155833018
3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97461325
3-[(2-methoxy-3-pyridinyl)methyl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
CID 94077984
N-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 124521539
(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795449
N-[(3R,3aR,7aR)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide
CID 98777437
(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696133
N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 97379074
ethyl 2-[(2R)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-yl]acetate
CID 100698900
N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide
CID 97461372
1-[1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338611

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea (CID 97460361) is 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea is COc1ncccc1CN1C[C@H](NC(=O)N(C)C)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The InChIKey is GLLZVGDXRBALAT-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-20(2)17(22)19-13-11-21(14-7-5-9-24-15(13)14)10-12-6-4-8-18-16(12)23-3/h4,6,8,13-15H,5,7,9-11H2,1-3H3,(H,19,22)/t13-,14-,15-/m0/s1.
What are the key properties of 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea has a molecular weight of 334.42 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 97460361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).