1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C31H29N7O4 — CID 5279928

IUPAC1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cncc(CO)c4)CC3)c12
InChIInChI=1S/C31H29N7O4/c1-19-35-18-38(36-19)30-28-27(25(42-2)16-34-30)24(15-33-28)29(40)31(41)37-10-8-22(9-11-37)26(21-6-4-3-5-7-21)23-12-20(17-39)13-32-14-23/h3-7,12-16,18,33,39H,8-11,17H2,1-2H3
InChIKeyYNYDJTPOSRCNKR-UHFFFAOYSA-N
MW563.62 g/mol
LogP3.66
Rot. Bonds7

About 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5279928) has the molecular formula C31H29N7O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID5279928
Molecular FormulaC31H29N7O4
Molecular Weight563.62 g/mol
Exact Mass563.23
IUPAC Name1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cncc(CO)c4)CC3)c12
InChIInChI=1S/C31H29N7O4/c1-19-35-18-38(36-19)30-28-27(25(42-2)16-34-30)24(15-33-28)29(40)31(41)37-10-8-22(9-11-37)26(21-6-4-3-5-7-21)23-12-20(17-39)13-32-14-23/h3-7,12-16,18,33,39H,8-11,17H2,1-2H3
InChIKeyYNYDJTPOSRCNKR-UHFFFAOYSA-N
XLogP3.66
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5279928) is 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cncc(CO)c4)CC3)c12.
What is the InChIKey of 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is YNYDJTPOSRCNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4/c1-19-35-18-38(36-19)30-28-27(25(42-2)16-34-30)24(15-33-28)29(40)31(41)37-10-8-22(9-11-37)26(21-6-4-3-5-7-21)23-12-20(17-39)13-32-14-23/h3-7,12-16,18,33,39H,8-11,17H2,1-2H3.
What are the key properties of 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 563.62 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(hydroxymethyl)-3-pyridinyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).