14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

C21H25N5OS — CID 67751404

IUPAC14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESCN(C)CCNc1ccc2c(CSCCN)nn3c4ccccc4c(=O)c1c23
InChIInChI=1S/C21H25N5OS/c1-25(2)11-10-23-16-8-7-14-17(13-28-12-9-22)24-26-18-6-4-3-5-15(18)21(27)19(16)20(14)26/h3-8,23H,9-13,22H2,1-2H3
InChIKeyRDXXBTWUBSOESI-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.60
Rot. Bonds8

About 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (PubChem CID 67751404) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one.

Molecular Properties

Compound Name14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
PubChem CID67751404
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESCN(C)CCNc1ccc2c(CSCCN)nn3c4ccccc4c(=O)c1c23
InChIInChI=1S/C21H25N5OS/c1-25(2)11-10-23-16-8-7-14-17(13-28-12-9-22)24-26-18-6-4-3-5-15(18)21(27)19(16)20(14)26/h3-8,23H,9-13,22H2,1-2H3
InChIKeyRDXXBTWUBSOESI-UHFFFAOYSA-N
XLogP2.60
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The IUPAC name of 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (CID 67751404) is 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one.
What is the SMILES notation for 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The canonical SMILES for 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is CN(C)CCNc1ccc2c(CSCCN)nn3c4ccccc4c(=O)c1c23.
What is the InChIKey of 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The InChIKey is RDXXBTWUBSOESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-25(2)11-10-23-16-8-7-14-17(13-28-12-9-22)24-26-18-6-4-3-5-15(18)21(27)19(16)20(14)26/h3-8,23H,9-13,22H2,1-2H3.
What are the key properties of 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one has a molecular weight of 395.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-aminoethylsulfanylmethyl)-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is sourced from PubChem (CID 67751404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).