(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide

C19H32N4O — CID 98873324

IUPAC(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
SMILESC/N=C(\NC[C@@H]1C[C@H]2CC[C@H]1O2)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1
InChIInChI=1S/C19H32N4O/c1-20-19(21-9-13-8-15-5-6-18(13)24-15)23-11-14-10-22-7-3-2-4-17(22)16(14)12-23/h13-18H,2-12H2,1H3,(H,20,21)/t13-,14-,15+,16+,17+,18+/m0/s1
InChIKeyMOGPMLATGWCTPH-DWMDIXPDSA-N
MW332.49 g/mol
LogP1.55
Rot. Bonds2

About (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide

(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide (PubChem CID 98873324) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide.

Molecular Properties

Compound Name(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
PubChem CID98873324
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
SMILESC/N=C(\NC[C@@H]1C[C@H]2CC[C@H]1O2)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1
InChIInChI=1S/C19H32N4O/c1-20-19(21-9-13-8-15-5-6-18(13)24-15)23-11-14-10-22-7-3-2-4-17(22)16(14)12-23/h13-18H,2-12H2,1H3,(H,20,21)/t13-,14-,15+,16+,17+,18+/m0/s1
InChIKeyMOGPMLATGWCTPH-DWMDIXPDSA-N
XLogP1.55
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide?
The IUPAC name of (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide (CID 98873324) is (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide.
What is the SMILES notation for (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide?
The canonical SMILES for (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide is C/N=C(\NC[C@@H]1C[C@H]2CC[C@H]1O2)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1.
What is the InChIKey of (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide?
The InChIKey is MOGPMLATGWCTPH-DWMDIXPDSA-N. The full InChI is InChI=1S/C19H32N4O/c1-20-19(21-9-13-8-15-5-6-18(13)24-15)23-11-14-10-22-7-3-2-4-17(22)16(14)12-23/h13-18H,2-12H2,1H3,(H,20,21)/t13-,14-,15+,16+,17+,18+/m0/s1.
What are the key properties of (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide?
(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide has a molecular weight of 332.49 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide is sourced from PubChem (CID 98873324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).