3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde

C25H39N3O2S — CID 144522883

IUPAC3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde
SMILESCNC1C(C)CC2CC1CC(C)(C(N)=O)C2.O=CC1(NSc2ccccc2)CCCC1
InChIInChI=1S/C13H24N2O.C12H15NOS/c1-8-4-9-5-10(11(8)15-3)7-13(2,6-9)12(14)16;14-10-12(8-4-5-9-12)13-15-11-6-2-1-3-7-11/h8-11,15H,4-7H2,1-3H3,(H2,14,16);1-3,6-7,10,13H,4-5,8-9H2
InChIKeyAOUWQKDQOSBLSO-UHFFFAOYSA-N
MW445.67 g/mol
LogP4.32
Rot. Bonds6

About 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde

3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde (PubChem CID 144522883) has the molecular formula C25H39N3O2S and a molecular weight of 445.67 g/mol. Its IUPAC name is 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde
PubChem CID144522883
Molecular FormulaC25H39N3O2S
Molecular Weight445.67 g/mol
Exact Mass445.28
IUPAC Name3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde
SMILESCNC1C(C)CC2CC1CC(C)(C(N)=O)C2.O=CC1(NSc2ccccc2)CCCC1
InChIInChI=1S/C13H24N2O.C12H15NOS/c1-8-4-9-5-10(11(8)15-3)7-13(2,6-9)12(14)16;14-10-12(8-4-5-9-12)13-15-11-6-2-1-3-7-11/h8-11,15H,4-7H2,1-3H3,(H2,14,16);1-3,6-7,10,13H,4-5,8-9H2
InChIKeyAOUWQKDQOSBLSO-UHFFFAOYSA-N
XLogP4.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.67
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde?
The IUPAC name of 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde (CID 144522883) is 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde.
What is the SMILES notation for 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde?
The canonical SMILES for 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde is CNC1C(C)CC2CC1CC(C)(C(N)=O)C2.O=CC1(NSc2ccccc2)CCCC1.
What is the InChIKey of 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde?
The InChIKey is AOUWQKDQOSBLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C12H15NOS/c1-8-4-9-5-10(11(8)15-3)7-13(2,6-9)12(14)16;14-10-12(8-4-5-9-12)13-15-11-6-2-1-3-7-11/h8-11,15H,4-7H2,1-3H3,(H2,14,16);1-3,6-7,10,13H,4-5,8-9H2.
What are the key properties of 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde?
3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde has a molecular weight of 445.67 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 144522883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).