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

C23H30ClN5O — CID 45264103

IUPAC14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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(NCCNC)ccc31)C(=O)c1ccccc1-2.Cl
InChIInChI=1S/C23H29N5O.ClH/c1-4-27(5-2)14-15-28-19-11-10-18(25-13-12-24-3)20-21(19)22(26-28)16-8-6-7-9-17(16)23(20)29;/h6-11,24-25H,4-5,12-15H2,1-3H3;1H
InChIKeyVKLPTNCVRGQEHN-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.64
Rot. Bonds9

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

14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 45264103) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 Name14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 CID45264103
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC Name14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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(NCCNC)ccc31)C(=O)c1ccccc1-2.Cl
InChIInChI=1S/C23H29N5O.ClH/c1-4-27(5-2)14-15-28-19-11-10-18(25-13-12-24-3)20-21(19)22(26-28)16-8-6-7-9-17(16)23(20)29;/h6-11,24-25H,4-5,12-15H2,1-3H3;1H
InChIKeyVKLPTNCVRGQEHN-UHFFFAOYSA-N
XLogP3.64
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 45264103) is 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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(NCCNC)ccc31)C(=O)c1ccccc1-2.Cl.
What is the InChIKey of 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 VKLPTNCVRGQEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.ClH/c1-4-27(5-2)14-15-28-19-11-10-18(25-13-12-24-3)20-21(19)22(26-28)16-8-6-7-9-17(16)23(20)29;/h6-11,24-25H,4-5,12-15H2,1-3H3;1H.
What are the key properties of 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride?
14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 427.98 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(diethylamino)ethyl]-10-[2-(methylamino)ethylamino]-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 45264103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).