[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C24H39N3O — CID 45201757

IUPAC[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CC23CCN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)CC1
InChIInChI=1S/C24H39N3O/c1-23(2)19-6-5-18(20(23)15-19)17-26-11-7-24(8-12-26)16-21(24)22(28)27-10-4-9-25(3)13-14-27/h5,19-21H,4,6-17H2,1-3H3/t19-,20-,21?/m0/s1
InChIKeyYLQFJIKUFTUGAG-AHTKWCMKSA-N
MW385.60 g/mol
LogP3.24
Rot. Bonds3

About [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 45201757) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID45201757
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC Name[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CC23CCN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)CC1
InChIInChI=1S/C24H39N3O/c1-23(2)19-6-5-18(20(23)15-19)17-26-11-7-24(8-12-26)16-21(24)22(28)27-10-4-9-25(3)13-14-27/h5,19-21H,4,6-17H2,1-3H3/t19-,20-,21?/m0/s1
InChIKeyYLQFJIKUFTUGAG-AHTKWCMKSA-N
XLogP3.24
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 45201757) is [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)C2CC23CCN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)CC1.
What is the InChIKey of [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is YLQFJIKUFTUGAG-AHTKWCMKSA-N. The full InChI is InChI=1S/C24H39N3O/c1-23(2)19-6-5-18(20(23)15-19)17-26-11-7-24(8-12-26)16-21(24)22(28)27-10-4-9-25(3)13-14-27/h5,19-21H,4,6-17H2,1-3H3/t19-,20-,21?/m0/s1.
What are the key properties of [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 385.60 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 45201757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).