16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione

C25H28N6O2 — CID 11059317

IUPAC16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione
SMILESCN(C)CCn1c(=O)c2ccc3c4c(nn3CCN3CCCC3)c3ccccc3n(c1=O)c24
InChIInChI=1S/C25H28N6O2/c1-27(2)13-15-29-24(32)18-9-10-20-21-22(26-30(20)16-14-28-11-5-6-12-28)17-7-3-4-8-19(17)31(23(18)21)25(29)33/h3-4,7-10H,5-6,11-16H2,1-2H3
InChIKeyILFZVLNGAYCIMZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.21
Rot. Bonds6

About 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione

16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione (PubChem CID 11059317) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione.

Molecular Properties

Compound Name16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione
PubChem CID11059317
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione
SMILESCN(C)CCn1c(=O)c2ccc3c4c(nn3CCN3CCCC3)c3ccccc3n(c1=O)c24
InChIInChI=1S/C25H28N6O2/c1-27(2)13-15-29-24(32)18-9-10-20-21-22(26-30(20)16-14-28-11-5-6-12-28)17-7-3-4-8-19(17)31(23(18)21)25(29)33/h3-4,7-10H,5-6,11-16H2,1-2H3
InChIKeyILFZVLNGAYCIMZ-UHFFFAOYSA-N
XLogP2.21
TPSA67.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione?
The IUPAC name of 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione (CID 11059317) is 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione.
What is the SMILES notation for 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione?
The canonical SMILES for 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione is CN(C)CCn1c(=O)c2ccc3c4c(nn3CCN3CCCC3)c3ccccc3n(c1=O)c24.
What is the InChIKey of 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione?
The InChIKey is ILFZVLNGAYCIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-27(2)13-15-29-24(32)18-9-10-20-21-22(26-30(20)16-14-28-11-5-6-12-28)17-7-3-4-8-19(17)31(23(18)21)25(29)33/h3-4,7-10H,5-6,11-16H2,1-2H3.
What are the key properties of 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione?
16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione has a molecular weight of 444.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(dimethylamino)ethyl]-10-(2-pyrrolidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione is sourced from PubChem (CID 11059317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).