10-[2-(2-hydroxyethylamino)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

C18H19ClN4O2 — CID 45259554

IUPAC10-[2-(2-hydroxyethylamino)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
SMILESCl.O=C1c2ccccc2-c2n[nH]c3ccc(NCCNCCO)c1c23
InChIInChI=1S/C18H18N4O2.ClH/c23-10-9-19-7-8-20-13-5-6-14-15-16(13)18(24)12-4-2-1-3-11(12)17(15)22-21-14;/h1-6,19-20,23H,7-10H2,(H,21,22);1H
InChIKeyMVEDIXCRQXZITD-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.19
Rot. Bonds6

About 10-[2-(2-hydroxyethylamino)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

10-[2-(2-hydroxyethylamino)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 45259554) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 10-[2-(2-hydroxyethylamino)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 Name10-[2-(2-hydroxyethylamino)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 CID45259554
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name10-[2-(2-hydroxyethylamino)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
SMILESCl.O=C1c2ccccc2-c2n[nH]c3ccc(NCCNCCO)c1c23
InChIInChI=1S/C18H18N4O2.ClH/c23-10-9-19-7-8-20-13-5-6-14-15-16(13)18(24)12-4-2-1-3-11(12)17(15)22-21-14;/h1-6,19-20,23H,7-10H2,(H,21,22);1H
InChIKeyMVEDIXCRQXZITD-UHFFFAOYSA-N
XLogP2.19
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-[2-(2-hydroxyethylamino)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 10-[2-(2-hydroxyethylamino)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 10-[2-(2-hydroxyethylamino)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 45259554) is 10-[2-(2-hydroxyethylamino)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 10-[2-(2-hydroxyethylamino)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 10-[2-(2-hydroxyethylamino)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 Cl.O=C1c2ccccc2-c2n[nH]c3ccc(NCCNCCO)c1c23.
What is the InChIKey of 10-[2-(2-hydroxyethylamino)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 MVEDIXCRQXZITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2.ClH/c23-10-9-19-7-8-20-13-5-6-14-15-16(13)18(24)12-4-2-1-3-11(12)17(15)22-21-14;/h1-6,19-20,23H,7-10H2,(H,21,22);1H.
What are the key properties of 10-[2-(2-hydroxyethylamino)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?
10-[2-(2-hydroxyethylamino)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 358.83 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-hydroxyethylamino)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 45259554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).