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

C21H25ClN4O — CID 45259568

IUPAC10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride
SMILESCCN(CC)CCNc1ccc2c3c(nn2C)-c2ccccc2C(=O)c13.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-4-25(5-2)13-12-22-16-10-11-17-19-18(16)21(26)15-9-7-6-8-14(15)20(19)23-24(17)3;/h6-11,22H,4-5,12-13H2,1-3H3;1H
InChIKeyLDAZBSBKEIHGPB-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.96
Rot. Bonds6

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

10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride (PubChem CID 45259568) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride.

Molecular Properties

Compound Name10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride
PubChem CID45259568
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride
SMILESCCN(CC)CCNc1ccc2c3c(nn2C)-c2ccccc2C(=O)c13.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-4-25(5-2)13-12-22-16-10-11-17-19-18(16)21(26)15-9-7-6-8-14(15)20(19)23-24(17)3;/h6-11,22H,4-5,12-13H2,1-3H3;1H
InChIKeyLDAZBSBKEIHGPB-UHFFFAOYSA-N
XLogP3.96
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride?
The IUPAC name of 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride (CID 45259568) is 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride.
What is the SMILES notation for 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride?
The canonical SMILES for 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride is CCN(CC)CCNc1ccc2c3c(nn2C)-c2ccccc2C(=O)c13.Cl.
What is the InChIKey of 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride?
The InChIKey is LDAZBSBKEIHGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.ClH/c1-4-25(5-2)13-12-22-16-10-11-17-19-18(16)21(26)15-9-7-6-8-14(15)20(19)23-24(17)3;/h6-11,22H,4-5,12-13H2,1-3H3;1H.
What are the key properties of 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride?
10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(diethylamino)ethylamino]-14-methyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride is sourced from PubChem (CID 45259568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).