14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride

C22H28ClN5O3 — CID 45259585

IUPAC14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride
SMILESCl.O=C1c2c(NCCNCCO)cccc2-c2nn(CCNCCO)c3cccc1c23
InChIInChI=1S/C22H27N5O3.ClH/c28-13-10-23-7-8-25-17-5-1-3-15-19(17)22(30)16-4-2-6-18-20(16)21(15)26-27(18)12-9-24-11-14-29;/h1-6,23-25,28-29H,7-14H2;1H
InChIKeyHRMOIPHLLBLBBJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP1.25
Rot. Bonds11

About 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride

14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride (PubChem CID 45259585) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride.

Molecular Properties

Compound Name14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride
PubChem CID45259585
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride
SMILESCl.O=C1c2c(NCCNCCO)cccc2-c2nn(CCNCCO)c3cccc1c23
InChIInChI=1S/C22H27N5O3.ClH/c28-13-10-23-7-8-25-17-5-1-3-15-19(17)22(30)16-4-2-6-18-20(16)21(15)26-27(18)12-9-24-11-14-29;/h1-6,23-25,28-29H,7-14H2;1H
InChIKeyHRMOIPHLLBLBBJ-UHFFFAOYSA-N
XLogP1.25
TPSA111.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride?
The IUPAC name of 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride (CID 45259585) is 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride.
What is the SMILES notation for 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride?
The canonical SMILES for 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride is Cl.O=C1c2c(NCCNCCO)cccc2-c2nn(CCNCCO)c3cccc1c23.
What is the InChIKey of 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride?
The InChIKey is HRMOIPHLLBLBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.ClH/c28-13-10-23-7-8-25-17-5-1-3-15-19(17)22(30)16-4-2-6-18-20(16)21(15)26-27(18)12-9-24-11-14-29;/h1-6,23-25,28-29H,7-14H2;1H.
What are the key properties of 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride?
14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride has a molecular weight of 445.95 g/mol, XLogP of 1.25, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(2-hydroxyethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride is sourced from PubChem (CID 45259585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).