1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

C29H28N8O3 — CID 5279948

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cnn(C)c4)CC3)c12
InChIInChI=1S/C29H28N8O3/c1-18-32-17-37(34-18)28-26-25(23(40-3)15-31-28)22(14-30-26)27(38)29(39)36-11-9-20(10-12-36)24(19-7-5-4-6-8-19)21-13-33-35(2)16-21/h4-8,13-17,30H,9-12H2,1-3H3
InChIKeyNTBIATYQHMRDHT-UHFFFAOYSA-N
MW536.60 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279948) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
PubChem CID5279948
Molecular FormulaC29H28N8O3
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cnn(C)c4)CC3)c12
InChIInChI=1S/C29H28N8O3/c1-18-32-17-37(34-18)28-26-25(23(40-3)15-31-28)22(14-30-26)27(38)29(39)36-11-9-20(10-12-36)24(19-7-5-4-6-8-19)21-13-33-35(2)16-21/h4-8,13-17,30H,9-12H2,1-3H3
InChIKeyNTBIATYQHMRDHT-UHFFFAOYSA-N
XLogP3.50
TPSA123.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279948) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cnn(C)c4)CC3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is NTBIATYQHMRDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-18-32-17-37(34-18)28-26-25(23(40-3)15-31-28)22(14-30-26)27(38)29(39)36-11-9-20(10-12-36)24(19-7-5-4-6-8-19)21-13-33-35(2)16-21/h4-8,13-17,30H,9-12H2,1-3H3.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 536.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).