3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine

C28H38N6O — CID 162665822

IUPAC3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2c(c1)C1CN(CCCN(C)C)c3nc4ccccc4nc3N1CC2
InChIInChI=1S/C28H38N6O/c1-31(2)14-7-16-33-20-26-23-19-22(35-18-8-15-32(3)4)12-11-21(23)13-17-34(26)28-27(33)29-24-9-5-6-10-25(24)30-28/h5-6,9-12,19,26H,7-8,13-18,20H2,1-4H3
InChIKeyMIFPMMFFIZPARP-UHFFFAOYSA-N
MW474.65 g/mol
LogP3.84
Rot. Bonds9

About 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine

3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine (PubChem CID 162665822) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine
PubChem CID162665822
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2c(c1)C1CN(CCCN(C)C)c3nc4ccccc4nc3N1CC2
InChIInChI=1S/C28H38N6O/c1-31(2)14-7-16-33-20-26-23-19-22(35-18-8-15-32(3)4)12-11-21(23)13-17-34(26)28-27(33)29-24-9-5-6-10-25(24)30-28/h5-6,9-12,19,26H,7-8,13-18,20H2,1-4H3
InChIKeyMIFPMMFFIZPARP-UHFFFAOYSA-N
XLogP3.84
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine (CID 162665822) is 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc2c(c1)C1CN(CCCN(C)C)c3nc4ccccc4nc3N1CC2.
What is the InChIKey of 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is MIFPMMFFIZPARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-31(2)14-7-16-33-20-26-23-19-22(35-18-8-15-32(3)4)12-11-21(23)13-17-34(26)28-27(33)29-24-9-5-6-10-25(24)30-28/h5-6,9-12,19,26H,7-8,13-18,20H2,1-4H3.
What are the key properties of 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine?
3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 474.65 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[17-[3-(dimethylamino)propoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 162665822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).