acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C23H29N5O3 — CID 142221586

IUPACacetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESC#C.C/C=C\C=C/Cc1c(C#N)c(C(N)=O)c2n1CCN(C(=O)NC1CCOCC1)C2
InChIInChI=1S/C21H27N5O3.C2H2/c1-2-3-4-5-6-17-16(13-22)19(20(23)27)18-14-25(9-10-26(17)18)21(28)24-15-7-11-29-12-8-15;1-2/h2-5,15H,6-12,14H2,1H3,(H2,23,27)(H,24,28);1-2H/b3-2-,5-4-;
InChIKeyDQHZDPIEAUJSOL-PDPUUXMWSA-N
MW423.52 g/mol
LogP2.09
Rot. Bonds5

About acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 142221586) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Nameacetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID142221586
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nameacetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESC#C.C/C=C\C=C/Cc1c(C#N)c(C(N)=O)c2n1CCN(C(=O)NC1CCOCC1)C2
InChIInChI=1S/C21H27N5O3.C2H2/c1-2-3-4-5-6-17-16(13-22)19(20(23)27)18-14-25(9-10-26(17)18)21(28)24-15-7-11-29-12-8-15;1-2/h2-5,15H,6-12,14H2,1H3,(H2,23,27)(H,24,28);1-2H/b3-2-,5-4-;
InChIKeyDQHZDPIEAUJSOL-PDPUUXMWSA-N
XLogP2.09
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-N-(oxan-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761884
7-cyano-2-N-(2,3-dihydro-1H-inden-2-yl)-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58762012
4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide
CID 110610730
4-ethyl-N-(oxan-4-yl)piperidine-1-carboxamide
CID 128942089
4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(oxan-4-yl)piperidine-1-carboxamide
CID 110612150
4-cyclopentyl-N-(oxan-4-yl)piperazine-1-carboxamide
CID 121184730
4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide
CID 127754010
1-(oxan-4-ylcarbamoyl)piperidine-4-carboxylic acid
CID 43610485
7-chloro-6-[2-[(Z)-2-methylpent-2-enyl]iminoethyl]-2-N-(2-phenylcyclopropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 142221561
(E)-N-(oxan-4-yl)but-2-enamide
CID 118136876
N-(oxan-4-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110607356
4-methyl-N-(oxan-4-yl)-3-phenylpiperazine-1-carboxamide
CID 110610555

Frequently Asked Questions

What is the IUPAC name of acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 142221586) is acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is C#C.C/C=C\C=C/Cc1c(C#N)c(C(N)=O)c2n1CCN(C(=O)NC1CCOCC1)C2.
What is the InChIKey of acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is DQHZDPIEAUJSOL-PDPUUXMWSA-N. The full InChI is InChI=1S/C21H27N5O3.C2H2/c1-2-3-4-5-6-17-16(13-22)19(20(23)27)18-14-25(9-10-26(17)18)21(28)24-15-7-11-29-12-8-15;1-2/h2-5,15H,6-12,14H2,1H3,(H2,23,27)(H,24,28);1-2H/b3-2-,5-4-;.
What are the key properties of acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;7-cyano-6-[(2Z,4Z)-hexa-2,4-dienyl]-2-N-(oxan-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 142221586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).