N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C21H19N5O3 — CID 75600204

IUPACN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1c2ccccc2CC1O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CC21
InChIInChI=1S/C21H19N5O3/c27-16-9-11-3-1-2-4-13(11)18(16)23-21(28)19-15-8-12-7-14(12)20(15)26(24-19)17-10-25(29)6-5-22-17/h1-6,10,12,14,16,18,27H,7-9H2,(H,23,28)
InChIKeyLWTAJIXRDPLOQY-UHFFFAOYSA-N
MW389.42 g/mol
LogP0.95
Rot. Bonds3

About N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 75600204) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID75600204
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1c2ccccc2CC1O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CC21
InChIInChI=1S/C21H19N5O3/c27-16-9-11-3-1-2-4-13(11)18(16)23-21(28)19-15-8-12-7-14(12)20(15)26(24-19)17-10-25(29)6-5-22-17/h1-6,10,12,14,16,18,27H,7-9H2,(H,23,28)
InChIKeyLWTAJIXRDPLOQY-UHFFFAOYSA-N
XLogP0.95
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 75600204) is N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NC1c2ccccc2CC1O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CC21.
What is the InChIKey of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is LWTAJIXRDPLOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-16-9-11-3-1-2-4-13(11)18(16)23-21(28)19-15-8-12-7-14(12)20(15)26(24-19)17-10-25(29)6-5-22-17/h1-6,10,12,14,16,18,27H,7-9H2,(H,23,28).
What are the key properties of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 75600204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).