1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

C26H26N7O5+ — CID 163981191

IUPAC1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1c[nH+]c(NC=CN)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4n[nH]c(=O)o4)CC3)c12
InChIInChI=1S/C26H25N7O5/c1-37-18-14-30-23(28-10-9-27)21-20(18)17(13-29-21)22(34)25(35)33-11-7-16(8-12-33)19(15-5-3-2-4-6-15)24-31-32-26(36)38-24/h2-6,9-10,13-14,29H,7-8,11-12,27H2,1H3,(H,28,30)(H,32,36)/p+1
InChIKeySYMVTVNYUHEKRU-UHFFFAOYSA-O
MW516.54 g/mol
LogP1.82
Rot. Bonds7

About 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 163981191) has the molecular formula C26H26N7O5+ and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
PubChem CID163981191
Molecular FormulaC26H26N7O5+
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1c[nH+]c(NC=CN)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4n[nH]c(=O)o4)CC3)c12
InChIInChI=1S/C26H25N7O5/c1-37-18-14-30-23(28-10-9-27)21-20(18)17(13-29-21)22(34)25(35)33-11-7-16(8-12-33)19(15-5-3-2-4-6-15)24-31-32-26(36)38-24/h2-6,9-10,13-14,29H,7-8,11-12,27H2,1H3,(H,28,30)(H,32,36)/p+1
InChIKeySYMVTVNYUHEKRU-UHFFFAOYSA-O
XLogP1.82
TPSA173.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (CID 163981191) is 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is COc1c[nH+]c(NC=CN)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4n[nH]c(=O)o4)CC3)c12.
What is the InChIKey of 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is SYMVTVNYUHEKRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N7O5/c1-37-18-14-30-23(28-10-9-27)21-20(18)17(13-29-21)22(34)25(35)33-11-7-16(8-12-33)19(15-5-3-2-4-6-15)24-31-32-26(36)38-24/h2-6,9-10,13-14,29H,7-8,11-12,27H2,1H3,(H,28,30)(H,32,36)/p+1.
What are the key properties of 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 516.54 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-aminoethenylamino)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 163981191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).