acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one

C28H31N3O — CID 143553100

IUPACacetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
SMILESC#C.CC=CC(/C=C\C)c1cc2c(c3c1CCN(C)C3)NC(=O)C2C=Cc1ccccn1
InChIInChI=1S/C26H29N3O.C2H2/c1-4-8-18(9-5-2)22-16-23-21(12-11-19-10-6-7-14-27-19)26(30)28-25(23)24-17-29(3)15-13-20(22)24;1-2/h4-12,14,16,18,21H,13,15,17H2,1-3H3,(H,28,30);1-2H/b8-4-,9-5?,12-11?;
InChIKeyHZVIYZOXTOSEDR-FNICABSCSA-N
MW425.58 g/mol
LogP5.30
Rot. Bonds5

About acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one

acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one (PubChem CID 143553100) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one.

Molecular Properties

Compound Nameacetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
PubChem CID143553100
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Nameacetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
SMILESC#C.CC=CC(/C=C\C)c1cc2c(c3c1CCN(C)C3)NC(=O)C2C=Cc1ccccn1
InChIInChI=1S/C26H29N3O.C2H2/c1-4-8-18(9-5-2)22-16-23-21(12-11-19-10-6-7-14-27-19)26(30)28-25(23)24-17-29(3)15-13-20(22)24;1-2/h4-12,14,16,18,21H,13,15,17H2,1-3H3,(H,28,30);1-2H/b8-4-,9-5?,12-11?;
InChIKeyHZVIYZOXTOSEDR-FNICABSCSA-N
XLogP5.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The IUPAC name of acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one (CID 143553100) is acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one.
What is the SMILES notation for acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The canonical SMILES for acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one is C#C.CC=CC(/C=C\C)c1cc2c(c3c1CCN(C)C3)NC(=O)C2C=Cc1ccccn1.
What is the InChIKey of acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The InChIKey is HZVIYZOXTOSEDR-FNICABSCSA-N. The full InChI is InChI=1S/C26H29N3O.C2H2/c1-4-8-18(9-5-2)22-16-23-21(12-11-19-10-6-7-14-27-19)26(30)28-25(23)24-17-29(3)15-13-20(22)24;1-2/h4-12,14,16,18,21H,13,15,17H2,1-3H3,(H,28,30);1-2H/b8-4-,9-5?,12-11?;.
What are the key properties of acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one has a molecular weight of 425.58 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one is sourced from PubChem (CID 143553100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).