N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride

C29H28ClN5O3S — CID 131714817

IUPACN-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
SMILESCCN(CC)CCn1nc2c3c(c(NC(=O)CN4C(=O)c5ccccc5C4=O)ccc31)Sc1ccccc1-2.Cl
InChIInChI=1S/C29H27N5O3S.ClH/c1-3-32(4-2)15-16-34-22-14-13-21(27-25(22)26(31-34)20-11-7-8-12-23(20)38-27)30-24(35)17-33-28(36)18-9-5-6-10-19(18)29(33)37;/h5-14H,3-4,15-17H2,1-2H3,(H,30,35);1H
InChIKeyFYEITUNAJKIBQT-UHFFFAOYSA-N
MW562.10 g/mol
LogP5.17
Rot. Bonds8

About N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride

N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride (PubChem CID 131714817) has the molecular formula C29H28ClN5O3S and a molecular weight of 562.10 g/mol. Its IUPAC name is N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
PubChem CID131714817
Molecular FormulaC29H28ClN5O3S
Molecular Weight562.10 g/mol
Exact Mass561.16
IUPAC NameN-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
SMILESCCN(CC)CCn1nc2c3c(c(NC(=O)CN4C(=O)c5ccccc5C4=O)ccc31)Sc1ccccc1-2.Cl
InChIInChI=1S/C29H27N5O3S.ClH/c1-3-32(4-2)15-16-34-22-14-13-21(27-25(22)26(31-34)20-11-7-8-12-23(20)38-27)30-24(35)17-33-28(36)18-9-5-6-10-19(18)29(33)37;/h5-14H,3-4,15-17H2,1-2H3,(H,30,35);1H
InChIKeyFYEITUNAJKIBQT-UHFFFAOYSA-N
XLogP5.17
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.10
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride with MolForge

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Related Compounds

N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide
CID 14872078
2-amino-N-[14-[2-(diethylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]acetamide
CID 67598231
2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione
CID 14406774
N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]propane-1,3-diamine;hydrochloride
CID 139644093
10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;trihydrochloride
CID 139725681
N,N-diethyl-2-(8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 11370754
N-(2-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 973448
2-(1,3-dioxoisoindol-2-yl)-N-(1-methylbenzimidazol-5-yl)acetamide
CID 110728536
2-(1,3-dioxoisoindol-2-yl)-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320801
N-(2-amino-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 28867092
N-[4-[acetyl(methyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2905131
N-[2-[2-(diethylamino)ethoxy]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55527950

Frequently Asked Questions

What is the IUPAC name of N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride (CID 131714817) is N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride is CCN(CC)CCn1nc2c3c(c(NC(=O)CN4C(=O)c5ccccc5C4=O)ccc31)Sc1ccccc1-2.Cl.
What is the InChIKey of N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride?
The InChIKey is FYEITUNAJKIBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S.ClH/c1-3-32(4-2)15-16-34-22-14-13-21(27-25(22)26(31-34)20-11-7-8-12-23(20)38-27)30-24(35)17-33-28(36)18-9-5-6-10-19(18)29(33)37;/h5-14H,3-4,15-17H2,1-2H3,(H,30,35);1H.
What are the key properties of N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride?
N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride has a molecular weight of 562.10 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 131714817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).