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;hydrochloride

C18H18ClN5O4 — CID 135505169

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;hydrochloride
SMILESCN(C)CCn1c(=O)nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2.Cl
InChIInChI=1S/C18H17N5O4.ClH/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;1H
InChIKeyGOHNNLSQWLBJJC-UHFFFAOYSA-N
MW403.83 g/mol
LogP2.72
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;hydrochloride

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;hydrochloride (PubChem CID 135505169) has the molecular formula C18H18ClN5O4 and a molecular weight of 403.83 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;hydrochloride.

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;hydrochloride
PubChem CID135505169
Molecular FormulaC18H18ClN5O4
Molecular Weight403.83 g/mol
Exact Mass403.10
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;hydrochloride
SMILESCN(C)CCn1c(=O)nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2.Cl
InChIInChI=1S/C18H17N5O4.ClH/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;1H
InChIKeyGOHNNLSQWLBJJC-UHFFFAOYSA-N
XLogP2.72
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 52.72
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'}

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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;hydrochloride?
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;hydrochloride (CID 135505169) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CN(C)CCn1c(=O)nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2.Cl.
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;hydrochloride?
The InChIKey is GOHNNLSQWLBJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4.ClH/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;1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 403.83 g/mol, XLogP of 2.72, 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;hydrochloride is sourced from PubChem (CID 135505169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).