4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

C27H20N4O3 — CID 158475489

IUPAC4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESC#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CC1=O)cn3CCN(C(C)=O)C2
InChIInChI=1S/C27H20N4O3/c1-3-17-10-18-14-29(16(2)32)8-9-30-15-20(19(11-17)27(18)30)25-22(33)12-23(34)26(25)21-13-28-24-6-4-5-7-31(21)24/h1,4-7,10-11,13,15H,8-9,12,14H2,2H3
InChIKeyHGWMEHGQCIHZNO-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.09
Rot. Bonds2

About 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (PubChem CID 158475489) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
PubChem CID158475489
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESC#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CC1=O)cn3CCN(C(C)=O)C2
InChIInChI=1S/C27H20N4O3/c1-3-17-10-18-14-29(16(2)32)8-9-30-15-20(19(11-17)27(18)30)25-22(33)12-23(34)26(25)21-13-28-24-6-4-5-7-31(21)24/h1,4-7,10-11,13,15H,8-9,12,14H2,2H3
InChIKeyHGWMEHGQCIHZNO-UHFFFAOYSA-N
XLogP3.09
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (CID 158475489) is 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is C#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CC1=O)cn3CCN(C(C)=O)C2.
What is the InChIKey of 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The InChIKey is HGWMEHGQCIHZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c1-3-17-10-18-14-29(16(2)32)8-9-30-15-20(19(11-17)27(18)30)25-22(33)12-23(34)26(25)21-13-28-24-6-4-5-7-31(21)24/h1,4-7,10-11,13,15H,8-9,12,14H2,2H3.
What are the key properties of 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione has a molecular weight of 448.48 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-acetyl-6-ethynyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 158475489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).