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

C19H21ClN4O2 — CID 45259579

IUPAC14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride
SMILESCNc1ccc2c3c(nn2CCNCCO)-c2ccccc2C(=O)c13.Cl
InChIInChI=1S/C19H20N4O2.ClH/c1-20-14-6-7-15-17-16(14)19(25)13-5-3-2-4-12(13)18(17)22-23(15)10-8-21-9-11-24;/h2-7,20-21,24H,8-11H2,1H3;1H
InChIKeyYDYZIEALWMZWBP-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.29
Rot. Bonds6

About 14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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 45259579) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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 CID45259579
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride
SMILESCNc1ccc2c3c(nn2CCNCCO)-c2ccccc2C(=O)c13.Cl
InChIInChI=1S/C19H20N4O2.ClH/c1-20-14-6-7-15-17-16(14)19(25)13-5-3-2-4-12(13)18(17)22-23(15)10-8-21-9-11-24;/h2-7,20-21,24H,8-11H2,1H3;1H
InChIKeyYDYZIEALWMZWBP-UHFFFAOYSA-N
XLogP2.29
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.29
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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 45259579) is 14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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 CNc1ccc2c3c(nn2CCNCCO)-c2ccccc2C(=O)c13.Cl.
What is the InChIKey of 14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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 YDYZIEALWMZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.ClH/c1-20-14-6-7-15-17-16(14)19(25)13-5-3-2-4-12(13)18(17)22-23(15)10-8-21-9-11-24;/h2-7,20-21,24H,8-11H2,1H3;1H.
What are the key properties of 14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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 372.86 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(2-hydroxyethylamino)ethyl]-10-(methylamino)-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 45259579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).