N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide

C23H22N4O4 — CID 57390508

IUPACN-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide
SMILESNCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIInChI=1S/C23H22N4O4/c24-8-9-25-17(29)7-6-16(28)11-4-5-15-14(10-11)18-20-19(22(30)27-23(20)31)12-2-1-3-13(12)21(18)26-15/h4-5,10,26H,1-3,6-9,24H2,(H,25,29)(H,27,30,31)
InChIKeyPEHTWHDDEVJSAY-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.73
Rot. Bonds6

About N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide

N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide (PubChem CID 57390508) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide
PubChem CID57390508
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide
SMILESNCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIInChI=1S/C23H22N4O4/c24-8-9-25-17(29)7-6-16(28)11-4-5-15-14(10-11)18-20-19(22(30)27-23(20)31)12-2-1-3-13(12)21(18)26-15/h4-5,10,26H,1-3,6-9,24H2,(H,25,29)(H,27,30,31)
InChIKeyPEHTWHDDEVJSAY-UHFFFAOYSA-N
XLogP1.73
TPSA134.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide with MolForge

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Related Compounds

15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
CID 57401022
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
N-(2-aminoethyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119384394
16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
CID 23726078
N-(2-aminoethyl)-5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxamide
CID 71276477
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 30602319
N-[(4-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 30855920
4-(2,3-dihydro-1H-inden-5-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-oxobutanamide
CID 27170949
N-(3-aminopropyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119407638
N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 119547831
4-(2,3-dihydro-1H-inden-5-yl)-N-[3-(dimethylamino)propyl]-4-oxobutanamide
CID 94314016
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide?
The IUPAC name of N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide (CID 57390508) is N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide?
The canonical SMILES for N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide is NCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4.
What is the InChIKey of N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide?
The InChIKey is PEHTWHDDEVJSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c24-8-9-25-17(29)7-6-16(28)11-4-5-15-14(10-11)18-20-19(22(30)27-23(20)31)12-2-1-3-13(12)21(18)26-15/h4-5,10,26H,1-3,6-9,24H2,(H,25,29)(H,27,30,31).
What are the key properties of N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide?
N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide has a molecular weight of 418.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide is sourced from PubChem (CID 57390508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).