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

C21H25N5O4 — CID 135457488

IUPAC2-[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
SMILESCCCCOc1ccc2c(c1)-c1nn(CCNCCO)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C21H25N5O4/c1-2-3-12-30-14-4-5-16-15(13-14)20-19-17(25(24-20)10-8-22-9-11-27)6-7-18(26(28)29)21(19)23-16/h4-7,13,22-23,27H,2-3,8-12H2,1H3
InChIKeyWZKNDZUXRWOSFS-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.43
Rot. Bonds10

About 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

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 (PubChem CID 135457488) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135457488
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[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
SMILESCCCCOc1ccc2c(c1)-c1nn(CCNCCO)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C21H25N5O4/c1-2-3-12-30-14-4-5-16-15(13-14)20-19-17(25(24-20)10-8-22-9-11-27)6-7-18(26(28)29)21(19)23-16/h4-7,13,22-23,27H,2-3,8-12H2,1H3
InChIKeyWZKNDZUXRWOSFS-UHFFFAOYSA-N
XLogP3.43
TPSA114.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-(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
2,6-Dihydro-2-(2-(diethylamino)ethyl)-5-nitropyrazolo(3,4,5-kl)acridin-9-ol
CID 135503715
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc2c(c1)-c1nn(CCNCCO)c3ccc([N+](=O)[O-])c(c13)N2.
What is the InChIKey of 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?
The InChIKey is WZKNDZUXRWOSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-2-3-12-30-14-4-5-16-15(13-14)20-19-17(25(24-20)10-8-22-9-11-27)6-7-18(26(28)29)21(19)23-16/h4-7,13,22-23,27H,2-3,8-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 411.46 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135457488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).