11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

C26H32N6O2 — CID 171348773

IUPAC11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2c(NCCCCN4CCCC4)ncnc23)C1=O
InChIInChI=1S/C26H32N6O2/c1-30(2)14-15-32-25(33)19-9-7-8-18-22(19)20(26(32)34)16-21-23(18)28-17-29-24(21)27-10-3-4-11-31-12-5-6-13-31/h7-9,16-17H,3-6,10-15H2,1-2H3,(H,27,28,29)
InChIKeyIGHVGMFVZYXIBQ-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.23
Rot. Bonds9

About 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (PubChem CID 171348773) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
PubChem CID171348773
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2c(NCCCCN4CCCC4)ncnc23)C1=O
InChIInChI=1S/C26H32N6O2/c1-30(2)14-15-32-25(33)19-9-7-8-18-22(19)20(26(32)34)16-21-23(18)28-17-29-24(21)27-10-3-4-11-31-12-5-6-13-31/h7-9,16-17H,3-6,10-15H2,1-2H3,(H,27,28,29)
InChIKeyIGHVGMFVZYXIBQ-UHFFFAOYSA-N
XLogP3.23
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione with MolForge

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Related Compounds

6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 141460464
11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione
CID 11070485
11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propyl-methylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
CID 10416845
6-[2-(diethylamino)ethylamino]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 44579342
2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 143238246
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
CID 143501141
2-amino-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]propanamide;hydrochloride
CID 71608132
2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
CID 171347578
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
1,3-dimethyl-N-(4-pyrrolidin-1-ylbutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110431932
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484

Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The IUPAC name of 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (CID 171348773) is 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.
What is the SMILES notation for 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The canonical SMILES for 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is CN(C)CCN1C(=O)c2cccc3c2c(cc2c(NCCCCN4CCCC4)ncnc23)C1=O.
What is the InChIKey of 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The InChIKey is IGHVGMFVZYXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-30(2)14-15-32-25(33)19-9-7-8-18-22(19)20(26(32)34)16-21-23(18)28-17-29-24(21)27-10-3-4-11-31-12-5-6-13-31/h7-9,16-17H,3-6,10-15H2,1-2H3,(H,27,28,29).
What are the key properties of 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione has a molecular weight of 460.58 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is sourced from PubChem (CID 171348773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).