(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone

C31H33NO — CID 171939536

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone
SMILESCC1(C)c2ccccc2-c2ccc(C(=O)C3CC4CCCC(C3)N4Cc3ccccc3)cc21
InChIInChI=1S/C31H33NO/c1-31(2)28-14-7-6-13-26(28)27-16-15-22(19-29(27)31)30(33)23-17-24-11-8-12-25(18-23)32(24)20-21-9-4-3-5-10-21/h3-7,9-10,13-16,19,23-25H,8,11-12,17-18,20H2,1-2H3
InChIKeyCGCDTCXBKRSPOS-UHFFFAOYSA-N
MW435.61 g/mol
LogP7.01
Rot. Bonds4

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone (PubChem CID 171939536) has the molecular formula C31H33NO and a molecular weight of 435.61 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone
PubChem CID171939536
Molecular FormulaC31H33NO
Molecular Weight435.61 g/mol
Exact Mass435.26
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone
SMILESCC1(C)c2ccccc2-c2ccc(C(=O)C3CC4CCCC(C3)N4Cc3ccccc3)cc21
InChIInChI=1S/C31H33NO/c1-31(2)28-14-7-6-13-26(28)27-16-15-22(19-29(27)31)30(33)23-17-24-11-8-12-25(18-23)32(24)20-21-9-4-3-5-10-21/h3-7,9-10,13-16,19,23-25H,8,11-12,17-18,20H2,1-2H3
InChIKeyCGCDTCXBKRSPOS-UHFFFAOYSA-N
XLogP7.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(9,9-dimethylfluoren-2-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939533
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 171945871
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 171948821
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 171950687

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone (CID 171939536) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone is CC1(C)c2ccccc2-c2ccc(C(=O)C3CC4CCCC(C3)N4Cc3ccccc3)cc21.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone?
The InChIKey is CGCDTCXBKRSPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO/c1-31(2)28-14-7-6-13-26(28)27-16-15-22(19-29(27)31)30(33)23-17-24-11-8-12-25(18-23)32(24)20-21-9-4-3-5-10-21/h3-7,9-10,13-16,19,23-25H,8,11-12,17-18,20H2,1-2H3.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone has a molecular weight of 435.61 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone is sourced from PubChem (CID 171939536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).