9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine

C35H38ClN11 — CID 157358521

IUPAC9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine
SMILESCN(C)CCCc1nc2cccnc2n2c1nc1ccccc12.CN(C)CCN.Clc1nc2cccnc2n2c1nc1ccccc12
InChIInChI=1S/C18H19N5.C13H7ClN4.C4H12N2/c1-22(2)12-6-9-15-18-21-13-7-3-4-10-16(13)23(18)17-14(20-15)8-5-11-19-17;14-11-13-17-8-4-1-2-6-10(8)18(13)12-9(16-11)5-3-7-15-12;1-6(2)4-3-5/h3-5,7-8,10-11H,6,9,12H2,1-2H3;1-7H;3-5H2,1-2H3
InChIKeyBIJCSXYKPFWHOI-UHFFFAOYSA-N
MW648.22 g/mol
LogP5.52
Rot. Bonds6

About 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine

9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine (PubChem CID 157358521) has the molecular formula C35H38ClN11 and a molecular weight of 648.22 g/mol. Its IUPAC name is 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine.

Molecular Properties

Compound Name9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine
PubChem CID157358521
Molecular FormulaC35H38ClN11
Molecular Weight648.22 g/mol
Exact Mass647.30
IUPAC Name9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine
SMILESCN(C)CCCc1nc2cccnc2n2c1nc1ccccc12.CN(C)CCN.Clc1nc2cccnc2n2c1nc1ccccc12
InChIInChI=1S/C18H19N5.C13H7ClN4.C4H12N2/c1-22(2)12-6-9-15-18-21-13-7-3-4-10-16(13)23(18)17-14(20-15)8-5-11-19-17;14-11-13-17-8-4-1-2-6-10(8)18(13)12-9(16-11)5-3-7-15-12;1-6(2)4-3-5/h3-5,7-8,10-11H,6,9,12H2,1-2H3;1-7H;3-5H2,1-2H3
InChIKeyBIJCSXYKPFWHOI-UHFFFAOYSA-N
XLogP5.52
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.22
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine?
The IUPAC name of 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine (CID 157358521) is 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine.
What is the SMILES notation for 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine?
The canonical SMILES for 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine is CN(C)CCCc1nc2cccnc2n2c1nc1ccccc12.CN(C)CCN.Clc1nc2cccnc2n2c1nc1ccccc12.
What is the InChIKey of 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine?
The InChIKey is BIJCSXYKPFWHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5.C13H7ClN4.C4H12N2/c1-22(2)12-6-9-15-18-21-13-7-3-4-10-16(13)23(18)17-14(20-15)8-5-11-19-17;14-11-13-17-8-4-1-2-6-10(8)18(13)12-9(16-11)5-3-7-15-12;1-6(2)4-3-5/h3-5,7-8,10-11H,6,9,12H2,1-2H3;1-7H;3-5H2,1-2H3.
What are the key properties of 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine?
9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine has a molecular weight of 648.22 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine is sourced from PubChem (CID 157358521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).