4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide

C24H22N4O5 — CID 155030185

IUPAC4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide
SMILESO=CCNC(=O)CNC(=O)CNC(=O)CCC(=O)N1c2ccccc2C#Cc2ccccc21
InChIInChI=1S/C24H22N4O5/c29-14-13-25-22(31)15-27-23(32)16-26-21(30)11-12-24(33)28-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)28/h1-8,14H,11-13,15-16H2,(H,25,31)(H,26,30)(H,27,32)
InChIKeyCNGSZCAGNMVNMF-UHFFFAOYSA-N
MW446.46 g/mol
LogP0.39
Rot. Bonds9

About 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide

4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide (PubChem CID 155030185) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide.

Molecular Properties

Compound Name4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide
PubChem CID155030185
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide
SMILESO=CCNC(=O)CNC(=O)CNC(=O)CCC(=O)N1c2ccccc2C#Cc2ccccc21
InChIInChI=1S/C24H22N4O5/c29-14-13-25-22(31)15-27-23(32)16-26-21(30)11-12-24(33)28-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)28/h1-8,14H,11-13,15-16H2,(H,25,31)(H,26,30)(H,27,32)
InChIKeyCNGSZCAGNMVNMF-UHFFFAOYSA-N
XLogP0.39
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide with MolForge

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Related Compounds

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-oxobutanamide
CID 170905113
2-[4-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 172991971
6-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]hexanoic acid
CID 139307991
9H-fluoren-9-ylmethyl N-[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 172948513
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-hydroxypropanamide
CID 129140638
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 134575384
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide
CID 134241761
6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide
CID 72721152
6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-(2-methylpropyl)-6-oxohexanamide
CID 170972313
methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
CID 170936642
6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6-oxohexanamide
CID 97046974
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide
CID 134241691

Frequently Asked Questions

What is the IUPAC name of 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide?
The IUPAC name of 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide (CID 155030185) is 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide.
What is the SMILES notation for 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide?
The canonical SMILES for 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide is O=CCNC(=O)CNC(=O)CNC(=O)CCC(=O)N1c2ccccc2C#Cc2ccccc21.
What is the InChIKey of 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide?
The InChIKey is CNGSZCAGNMVNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c29-14-13-25-22(31)15-27-23(32)16-26-21(30)11-12-24(33)28-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)28/h1-8,14H,11-13,15-16H2,(H,25,31)(H,26,30)(H,27,32).
What are the key properties of 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide?
4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide has a molecular weight of 446.46 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yn-2-yl)-4-oxo-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]butanamide is sourced from PubChem (CID 155030185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).