14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one;hydrochloride

C31H46ClN5O — CID 45259561

IUPAC14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-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)CCCCCCCNc1ccc2c3c(nn2CCN(CC)CC)-c2ccccc2C(=O)c13.Cl
InChIInChI=1S/C31H45N5O.ClH/c1-5-34(6-2)21-15-11-9-10-14-20-32-26-18-19-27-29-28(26)31(37)25-17-13-12-16-24(25)30(29)33-36(27)23-22-35(7-3)8-4;/h12-13,16-19,32H,5-11,14-15,20-23H2,1-4H3;1H
InChIKeyQYWCBTLGIVWPOJ-UHFFFAOYSA-N
MW540.20 g/mol
LogP6.72
Rot. Bonds16

About 14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-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-[7-(diethylamino)heptylamino]-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 45259561) has the molecular formula C31H46ClN5O and a molecular weight of 540.20 g/mol. Its IUPAC name is 14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-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-[7-(diethylamino)heptylamino]-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 CID45259561
Molecular FormulaC31H46ClN5O
Molecular Weight540.20 g/mol
Exact Mass539.34
IUPAC Name14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-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)CCCCCCCNc1ccc2c3c(nn2CCN(CC)CC)-c2ccccc2C(=O)c13.Cl
InChIInChI=1S/C31H45N5O.ClH/c1-5-34(6-2)21-15-11-9-10-14-20-32-26-18-19-27-29-28(26)31(37)25-17-13-12-16-24(25)30(29)33-36(27)23-22-35(7-3)8-4;/h12-13,16-19,32H,5-11,14-15,20-23H2,1-4H3;1H
InChIKeyQYWCBTLGIVWPOJ-UHFFFAOYSA-N
XLogP6.72
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.20
LogP ≤ 56.72
H-Bond Donors ≤ 51
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-[7-(diethylamino)heptylamino]-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-[7-(diethylamino)heptylamino]-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-[7-(diethylamino)heptylamino]-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 45259561) is 14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-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-[7-(diethylamino)heptylamino]-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-[7-(diethylamino)heptylamino]-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)CCCCCCCNc1ccc2c3c(nn2CCN(CC)CC)-c2ccccc2C(=O)c13.Cl.
What is the InChIKey of 14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-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 QYWCBTLGIVWPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O.ClH/c1-5-34(6-2)21-15-11-9-10-14-20-32-26-18-19-27-29-28(26)31(37)25-17-13-12-16-24(25)30(29)33-36(27)23-22-35(7-3)8-4;/h12-13,16-19,32H,5-11,14-15,20-23H2,1-4H3;1H.
What are the key properties of 14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-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-[7-(diethylamino)heptylamino]-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 540.20 g/mol, XLogP of 6.72, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(diethylamino)ethyl]-10-[7-(diethylamino)heptylamino]-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 45259561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).