3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane

C29H40N2O2 — CID 158201630

IUPAC3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane
SMILESC.O=CC12CC1CCN(Cc1ccccc1)C2.OCC12CC1CCN(Cc1ccccc1)C2
InChIInChI=1S/C14H19NO.C14H17NO.CH4/c2*16-11-14-8-13(14)6-7-15(10-14)9-12-4-2-1-3-5-12;/h1-5,13,16H,6-11H2;1-5,11,13H,6-10H2;1H4
InChIKeyGAZVMTMRMFQTIM-UHFFFAOYSA-N
MW448.65 g/mol
LogP4.62
Rot. Bonds6

About 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane

3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane (PubChem CID 158201630) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane.

Molecular Properties

Compound Name3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane
PubChem CID158201630
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane
SMILESC.O=CC12CC1CCN(Cc1ccccc1)C2.OCC12CC1CCN(Cc1ccccc1)C2
InChIInChI=1S/C14H19NO.C14H17NO.CH4/c2*16-11-14-8-13(14)6-7-15(10-14)9-12-4-2-1-3-5-12;/h1-5,13,16H,6-11H2;1-5,11,13H,6-10H2;1H4
InChIKeyGAZVMTMRMFQTIM-UHFFFAOYSA-N
XLogP4.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methyl]-N-phenylpropanamide
CID 23449356
2-benzyl-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-1H-2,6-naphthyridine-4a-carbaldehyde
CID 142145294
[(2R,3aS,7aR)-5-benzyl-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methanol
CID 125458660
3-benzyl-3-azabicyclo[4.1.0]heptan-1-amine
CID 82658680
N-[[(3R,4R)-1-benzyl-3-hydroxy-4-methylpiperidin-3-yl]methyl]formamide
CID 167108133
6-benzyl-1,2,3,4,5,7,8,8a-octahydro-2,6-naphthyridin-4a-ol
CID 83669932
(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid
CID 124674456
(3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
CID 163394366
[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol
CID 173262656
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane?
The IUPAC name of 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane (CID 158201630) is 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane.
What is the SMILES notation for 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane?
The canonical SMILES for 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane is C.O=CC12CC1CCN(Cc1ccccc1)C2.OCC12CC1CCN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane?
The InChIKey is GAZVMTMRMFQTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C14H17NO.CH4/c2*16-11-14-8-13(14)6-7-15(10-14)9-12-4-2-1-3-5-12;/h1-5,13,16H,6-11H2;1-5,11,13H,6-10H2;1H4.
What are the key properties of 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane?
3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane has a molecular weight of 448.65 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-azabicyclo[4.1.0]heptane-1-carbaldehyde;(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methanol;methane is sourced from PubChem (CID 158201630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).