3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine

C24H31N7O2 — CID 29104150

IUPAC3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc([C@@H]2NC3=NCN(CCCN(C)C)CN3c3nc4ccccc4n32)cc1OC
InChIInChI=1S/C24H31N7O2/c1-28(2)12-7-13-29-15-25-23-27-22(17-10-11-20(32-3)21(14-17)33-4)31-19-9-6-5-8-18(19)26-24(31)30(23)16-29/h5-6,8-11,14,22H,7,12-13,15-16H2,1-4H3,(H,25,27)/t22-/m1/s1
InChIKeyRTAJDJBXXLJCGB-JOCHJYFZSA-N
MW449.56 g/mol
LogP2.55
Rot. Bonds7

About 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine

3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine (PubChem CID 29104150) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine
PubChem CID29104150
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc([C@@H]2NC3=NCN(CCCN(C)C)CN3c3nc4ccccc4n32)cc1OC
InChIInChI=1S/C24H31N7O2/c1-28(2)12-7-13-29-15-25-23-27-22(17-10-11-20(32-3)21(14-17)33-4)31-19-9-6-5-8-18(19)26-24(31)30(23)16-29/h5-6,8-11,14,22H,7,12-13,15-16H2,1-4H3,(H,25,27)/t22-/m1/s1
InChIKeyRTAJDJBXXLJCGB-JOCHJYFZSA-N
XLogP2.55
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-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

Related Compounds

4-(2-methoxyethyl)-9-pyridin-3-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17229493
9-(4-methoxyphenyl)-4-propan-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17198582
4-[3-[(9R)-9-(4-chlorophenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]propyl]morpholine
CID 28629040
4-(furan-2-ylmethyl)-9-(4-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190715
(9R)-4-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 92649790
4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190685
(9R)-4-(furan-2-ylmethyl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629029
(9S)-9-(furan-2-yl)-4-(3-methylbutyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629477
9-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(furan-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 66501962
(9R)-9-pyridin-2-yl-4-(pyridin-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629212
4-cyclopentyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 66507528
4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 66507109

Frequently Asked Questions

What is the IUPAC name of 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine (CID 29104150) is 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine is COc1ccc([C@@H]2NC3=NCN(CCCN(C)C)CN3c3nc4ccccc4n32)cc1OC.
What is the InChIKey of 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is RTAJDJBXXLJCGB-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-28(2)12-7-13-29-15-25-23-27-22(17-10-11-20(32-3)21(14-17)33-4)31-19-9-6-5-8-18(19)26-24(31)30(23)16-29/h5-6,8-11,14,22H,7,12-13,15-16H2,1-4H3,(H,25,27)/t22-/m1/s1.
What are the key properties of 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine?
3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 449.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 29104150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).