14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol

C19H21N5O3 — CID 135503715

IUPAC14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2
InChIInChI=1S/C19H21N5O3/c1-3-22(4-2)9-10-23-15-7-8-16(24(26)27)19-17(15)18(21-23)13-11-12(25)5-6-14(13)20-19/h5-8,11,20,25H,3-4,9-10H2,1-2H3
InChIKeyHAXPOSMAEGCKJS-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.72
Rot. Bonds6

About 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol

14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol (PubChem CID 135503715) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol.

Molecular Properties

Compound Name14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol
PubChem CID135503715
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2
InChIInChI=1S/C19H21N5O3/c1-3-22(4-2)9-10-23-15-7-8-16(24(26)27)19-17(15)18(21-23)13-11-12(25)5-6-14(13)20-19/h5-8,11,20,25H,3-4,9-10H2,1-2H3
InChIKeyHAXPOSMAEGCKJS-UHFFFAOYSA-N
XLogP3.72
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol with MolForge

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Related Compounds

Pyrazoloacridine
CID 339455
Pyrazoloacridine mesylate
CID 339454
[14-[3-(Dimethylamino)propyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] acetate
CID 135665151
N,N-Diethyl-9-methoxy-5-nitropyrazolo(3,4,5-kl)acridine-2(6H)-ethanamine
CID 3062800
N,N-Dimethyl-9-methoxy-5-nitropyrazolo(3,4,5-kl)acridine-2(6H)-ethanamine
CID 3062801
Propanoic acid, 2,2-dimethyl-, 2-(2-(diethylamino)ethyl)-2,6-dihydro-5-nitropyrazolo(3,4,5-kl)acridin-9-yl ester
CID 3062803
Propanoic acid, 2,2-dimethyl-, 2-(3-(dimethylamino)propyl)-2,6-dihydro-5-nitropyrazolo(3,4,5-kl)acridin-9-yl ester
CID 3062805
N,N-diethyl-2-(4-methoxy-8-methyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 13588232
2-[2-(4-Butoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethylamino]ethanol
CID 135457488
2-(4-ethoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-dimethylethanamine
CID 135465607
N,N-diethyl-3-(4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)propan-1-amine
CID 135503764
2-(4-butoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine
CID 135665146

Frequently Asked Questions

What is the IUPAC name of 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol?
The IUPAC name of 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol (CID 135503715) is 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol.
What is the SMILES notation for 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol?
The canonical SMILES for 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol is CCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(O)cc1-2.
What is the InChIKey of 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol?
The InChIKey is HAXPOSMAEGCKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-3-22(4-2)9-10-23-15-7-8-16(24(26)27)19-17(15)18(21-23)13-11-12(25)5-6-14(13)20-19/h5-8,11,20,25H,3-4,9-10H2,1-2H3.
What are the key properties of 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol?
14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol has a molecular weight of 367.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol is sourced from PubChem (CID 135503715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).