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

C22H28ClN5O — CID 45259559

IUPAC10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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)CCn1nc2c3c(c(NCCN)ccc31)C(=O)c1ccccc1-2.Cl
InChIInChI=1S/C22H27N5O.ClH/c1-3-26(4-2)13-14-27-18-10-9-17(24-12-11-23)19-20(18)21(25-27)15-7-5-6-8-16(15)22(19)28;/h5-10,24H,3-4,11-14,23H2,1-2H3;1H
InChIKeyKQSWTIABJRGUDZ-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.38
Rot. Bonds8

About 10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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-aminoethylamino)-14-[2-(diethylamino)ethyl]-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 45259559) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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-aminoethylamino)-14-[2-(diethylamino)ethyl]-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 CID45259559
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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)CCn1nc2c3c(c(NCCN)ccc31)C(=O)c1ccccc1-2.Cl
InChIInChI=1S/C22H27N5O.ClH/c1-3-26(4-2)13-14-27-18-10-9-17(24-12-11-23)19-20(18)21(25-27)15-7-5-6-8-16(15)22(19)28;/h5-10,24H,3-4,11-14,23H2,1-2H3;1H
InChIKeyKQSWTIABJRGUDZ-UHFFFAOYSA-N
XLogP3.38
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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-aminoethylamino)-14-[2-(diethylamino)ethyl]-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-aminoethylamino)-14-[2-(diethylamino)ethyl]-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 45259559) is 10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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-aminoethylamino)-14-[2-(diethylamino)ethyl]-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-aminoethylamino)-14-[2-(diethylamino)ethyl]-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)CCn1nc2c3c(c(NCCN)ccc31)C(=O)c1ccccc1-2.Cl.
What is the InChIKey of 10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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 KQSWTIABJRGUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.ClH/c1-3-26(4-2)13-14-27-18-10-9-17(24-12-11-23)19-20(18)21(25-27)15-7-5-6-8-16(15)22(19)28;/h5-10,24H,3-4,11-14,23H2,1-2H3;1H.
What are the key properties of 10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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-aminoethylamino)-14-[2-(diethylamino)ethyl]-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 413.95 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-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 45259559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).