14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one

C18H17N5O4 — CID 135426582

IUPAC14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one
SMILESCN(C)CCn1c(=O)nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2
InChIInChI=1S/C18H17N5O4/c1-21(2)7-8-22-13-5-6-14(23(26)27)17-15(13)16(20-18(22)25)11-9-10(24)3-4-12(11)19-17/h3-6,9,19,24H,7-8H2,1-2H3
InChIKeyQAIZGMKUKSFLCT-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.30
Rot. Bonds4

About 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one

14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one (PubChem CID 135426582) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one
PubChem CID135426582
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one
SMILESCN(C)CCn1c(=O)nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2
InChIInChI=1S/C18H17N5O4/c1-21(2)7-8-22-13-5-6-14(23(26)27)17-15(13)16(20-18(22)25)11-9-10(24)3-4-12(11)19-17/h3-6,9,19,24H,7-8H2,1-2H3
InChIKeyQAIZGMKUKSFLCT-UHFFFAOYSA-N
XLogP2.30
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one (CID 135426582) is 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one is CN(C)CCn1c(=O)nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one?
The InChIKey is QAIZGMKUKSFLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-21(2)7-8-22-13-5-6-14(23(26)27)17-15(13)16(20-18(22)25)11-9-10(24)3-4-12(11)19-17/h3-6,9,19,24H,7-8H2,1-2H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one?
14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one has a molecular weight of 367.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-15-one is sourced from PubChem (CID 135426582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).