(1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C28H39N5 — CID 122197504

IUPAC(1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESC[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1C
InChIInChI=1S/C28H39N5/c1-20-28-25-18-22(32-13-9-29(2)10-14-32)6-5-21(25)17-27(31(20)4)24-8-7-23(19-26(24)28)33-15-11-30(3)12-16-33/h5-8,18-20,27-28H,9-17H2,1-4H3/t20-,27+,28+/m1/s1
InChIKeyGAHGDYKRJGEFCV-ANFLZCCJSA-N
MW445.66 g/mol
LogP3.25
Rot. Bonds2

About (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

(1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 122197504) has the molecular formula C28H39N5 and a molecular weight of 445.66 g/mol. Its IUPAC name is (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name(1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID122197504
Molecular FormulaC28H39N5
Molecular Weight445.66 g/mol
Exact Mass445.32
IUPAC Name(1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESC[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1C
InChIInChI=1S/C28H39N5/c1-20-28-25-18-22(32-13-9-29(2)10-14-32)6-5-21(25)17-27(31(20)4)24-8-7-23(19-26(24)28)33-15-11-30(3)12-16-33/h5-8,18-20,27-28H,9-17H2,1-4H3/t20-,27+,28+/m1/s1
InChIKeyGAHGDYKRJGEFCV-ANFLZCCJSA-N
XLogP3.25
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.66
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene 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 (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 122197504) is (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is C[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1C.
What is the InChIKey of (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is GAHGDYKRJGEFCV-ANFLZCCJSA-N. The full InChI is InChI=1S/C28H39N5/c1-20-28-25-18-22(32-13-9-29(2)10-14-32)6-5-21(25)17-27(31(20)4)24-8-7-23(19-26(24)28)33-15-11-30(3)12-16-33/h5-8,18-20,27-28H,9-17H2,1-4H3/t20-,27+,28+/m1/s1.
What are the key properties of (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
(1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 445.66 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 122197504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).