[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] 2,2-dimethylpropanoate

C23H27N5O4 — CID 3062805

IUPAC[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] 2,2-dimethylpropanoate
SMILESCN(C)CCCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC(=O)C(C)(C)C)cc1-2
InChIInChI=1S/C23H27N5O4/c1-23(2,3)22(29)32-14-7-8-16-15(13-14)20-19-17(27(25-20)12-6-11-26(4)5)9-10-18(28(30)31)21(19)24-16/h7-10,13,24H,6,11-12H2,1-5H3
InChIKeyOYNJFRSVRFCBPI-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.57
Rot. Bonds6

About [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] 2,2-dimethylpropanoate

[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] 2,2-dimethylpropanoate (PubChem CID 3062805) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is [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] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[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] 2,2-dimethylpropanoate
PubChem CID3062805
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name[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] 2,2-dimethylpropanoate
SMILESCN(C)CCCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC(=O)C(C)(C)C)cc1-2
InChIInChI=1S/C23H27N5O4/c1-23(2,3)22(29)32-14-7-8-16-15(13-14)20-19-17(27(25-20)12-6-11-26(4)5)9-10-18(28(30)31)21(19)24-16/h7-10,13,24H,6,11-12H2,1-5H3
InChIKeyOYNJFRSVRFCBPI-UHFFFAOYSA-N
XLogP4.57
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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] 2,2-dimethylpropanoate 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
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
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 [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] 2,2-dimethylpropanoate?
The IUPAC name of [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] 2,2-dimethylpropanoate (CID 3062805) is [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] 2,2-dimethylpropanoate.
What is the SMILES notation for [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] 2,2-dimethylpropanoate?
The canonical SMILES for [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] 2,2-dimethylpropanoate is CN(C)CCCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC(=O)C(C)(C)C)cc1-2.
What is the InChIKey of [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] 2,2-dimethylpropanoate?
The InChIKey is OYNJFRSVRFCBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-23(2,3)22(29)32-14-7-8-16-15(13-14)20-19-17(27(25-20)12-6-11-26(4)5)9-10-18(28(30)31)21(19)24-16/h7-10,13,24H,6,11-12H2,1-5H3.
What are the key properties of [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] 2,2-dimethylpropanoate?
[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] 2,2-dimethylpropanoate has a molecular weight of 437.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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] 2,2-dimethylpropanoate is sourced from PubChem (CID 3062805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).