7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid

C28H28N6O5 — CID 174206958

IUPAC7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc(C(=O)O)cc6ccn(CC7CNCCO7)c56)ncnn4c3)C(=O)C21
InChIInChI=1S/C28H28N6O5/c1-28(2)21-22(28)26(36)33(25(21)35)11-15-7-20-23(30-14-31-34(20)12-15)19-9-17(27(37)38)8-16-3-5-32(24(16)19)13-18-10-29-4-6-39-18/h3,5,7-9,12,14,18,21-22,29H,4,6,10-11,13H2,1-2H3,(H,37,38)
InChIKeyFBDDRPFPPUEVFK-UHFFFAOYSA-N
MW528.57 g/mol
LogP2.18
Rot. Bonds6

About 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid

7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid (PubChem CID 174206958) has the molecular formula C28H28N6O5 and a molecular weight of 528.57 g/mol. Its IUPAC name is 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
PubChem CID174206958
Molecular FormulaC28H28N6O5
Molecular Weight528.57 g/mol
Exact Mass528.21
IUPAC Name7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc(C(=O)O)cc6ccn(CC7CNCCO7)c56)ncnn4c3)C(=O)C21
InChIInChI=1S/C28H28N6O5/c1-28(2)21-22(28)26(36)33(25(21)35)11-15-7-20-23(30-14-31-34(20)12-15)19-9-17(27(37)38)8-16-3-5-32(24(16)19)13-18-10-29-4-6-39-18/h3,5,7-9,12,14,18,21-22,29H,4,6,10-11,13H2,1-2H3,(H,37,38)
InChIKeyFBDDRPFPPUEVFK-UHFFFAOYSA-N
XLogP2.18
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid?
The IUPAC name of 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid (CID 174206958) is 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid.
What is the SMILES notation for 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid?
The canonical SMILES for 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid is CC1(C)C2C(=O)N(Cc3cc4c(-c5cc(C(=O)O)cc6ccn(CC7CNCCO7)c56)ncnn4c3)C(=O)C21.
What is the InChIKey of 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid?
The InChIKey is FBDDRPFPPUEVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5/c1-28(2)21-22(28)26(36)33(25(21)35)11-15-7-20-23(30-14-31-34(20)12-15)19-9-17(27(37)38)8-16-3-5-32(24(16)19)13-18-10-29-4-6-39-18/h3,5,7-9,12,14,18,21-22,29H,4,6,10-11,13H2,1-2H3,(H,37,38).
What are the key properties of 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid?
7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid is sourced from PubChem (CID 174206958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).