2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde

C21H30N6O — CID 11058062

IUPAC2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde
SMILESCN(C)CCCN1c2cccnc2N(CCCN(C)C)c2nc(C=O)ccc21
InChIInChI=1S/C21H30N6O/c1-24(2)12-6-14-26-18-8-5-11-22-20(18)27(15-7-13-25(3)4)21-19(26)10-9-17(16-28)23-21/h5,8-11,16H,6-7,12-15H2,1-4H3
InChIKeyYBAPCUSDKFMAHG-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.78
Rot. Bonds9

About 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde

2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde (PubChem CID 11058062) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde.

Molecular Properties

Compound Name2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde
PubChem CID11058062
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde
SMILESCN(C)CCCN1c2cccnc2N(CCCN(C)C)c2nc(C=O)ccc21
InChIInChI=1S/C21H30N6O/c1-24(2)12-6-14-26-18-8-5-11-22-20(18)27(15-7-13-25(3)4)21-19(26)10-9-17(16-28)23-21/h5,8-11,16H,6-7,12-15H2,1-4H3
InChIKeyYBAPCUSDKFMAHG-UHFFFAOYSA-N
XLogP2.78
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine
CID 11761176
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine
CID 110174266
1-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 114526130
1-[10-[3-(dimethylamino)propyl]pyrido[3,2-b][1,4]benzothiazin-7-yl]ethanone;hydrochloride
CID 110174629
3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 139362521
2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 101397613
but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 70491500
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860
N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride
CID 15586708
N,N-dimethyl-2-(5-oxopyrido[3,2-b][1,4]benzothiazin-10-yl)ethanamine
CID 110174393

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde?
The IUPAC name of 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde (CID 11058062) is 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde.
What is the SMILES notation for 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde?
The canonical SMILES for 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde is CN(C)CCCN1c2cccnc2N(CCCN(C)C)c2nc(C=O)ccc21.
What is the InChIKey of 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde?
The InChIKey is YBAPCUSDKFMAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-24(2)12-6-14-26-18-8-5-11-22-20(18)27(15-7-13-25(3)4)21-19(26)10-9-17(16-28)23-21/h5,8-11,16H,6-7,12-15H2,1-4H3.
What are the key properties of 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde?
2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde has a molecular weight of 382.51 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde is sourced from PubChem (CID 11058062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).