2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C29H33N5O4 — CID 171828228

IUPAC2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCOCCOc1cccc(-c2cn(C)c(=O)cc2-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C(C)C)cc23)c1
InChIInChI=1S/C29H33N5O4/c1-18(2)31-15-20(14-30)26-12-23-25(17-34(4)29(36)28(23)32-26)22-13-27(35)33(3)16-24(22)19-7-6-8-21(11-19)38-10-9-37-5/h6-8,11-18,32H,9-10,30H2,1-5H3/b20-14+,31-15+
InChIKeyBSJTYCOELAGEBN-XJCAPHHXSA-N
MW515.61 g/mol
LogP3.70
Rot. Bonds9

About 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171828228) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171828228
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCOCCOc1cccc(-c2cn(C)c(=O)cc2-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C(C)C)cc23)c1
InChIInChI=1S/C29H33N5O4/c1-18(2)31-15-20(14-30)26-12-23-25(17-34(4)29(36)28(23)32-26)22-13-27(35)33(3)16-24(22)19-7-6-8-21(11-19)38-10-9-37-5/h6-8,11-18,32H,9-10,30H2,1-5H3/b20-14+,31-15+
InChIKeyBSJTYCOELAGEBN-XJCAPHHXSA-N
XLogP3.70
TPSA116.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171828228) is 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is COCCOc1cccc(-c2cn(C)c(=O)cc2-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C(C)C)cc23)c1.
What is the InChIKey of 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is BSJTYCOELAGEBN-XJCAPHHXSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-18(2)31-15-20(14-30)26-12-23-25(17-34(4)29(36)28(23)32-26)22-13-27(35)33(3)16-24(22)19-7-6-8-21(11-19)38-10-9-37-5/h6-8,11-18,32H,9-10,30H2,1-5H3/b20-14+,31-15+.
What are the key properties of 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 515.61 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-4-[5-[3-(2-methoxyethoxy)phenyl]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171828228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).