[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

C20H21N5O4 — CID 135665151

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] acetate
SMILESCC(=O)Oc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C20H21N5O4/c1-12(26)29-13-5-6-15-14(11-13)19-18-16(24(22-19)10-4-9-23(2)3)7-8-17(25(27)28)20(18)21-15/h5-8,11,21H,4,9-10H2,1-3H3
InChIKeyMQUDEHVWZNXWMO-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.55
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] acetate

[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 (PubChem CID 135665151) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 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] acetate.

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] acetate
PubChem CID135665151
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
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] acetate
SMILESCC(=O)Oc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C20H21N5O4/c1-12(26)29-13-5-6-15-14(11-13)19-18-16(24(22-19)10-4-9-23(2)3)7-8-17(25(27)28)20(18)21-15/h5-8,11,21H,4,9-10H2,1-3H3
InChIKeyMQUDEHVWZNXWMO-UHFFFAOYSA-N
XLogP3.55
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.55
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] acetate with MolForge

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Related Compounds

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CID 339455
Pyrazoloacridine mesylate
CID 339454
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
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] acetate?
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] acetate (CID 135665151) 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] acetate.
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] acetate?
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] acetate is CC(=O)Oc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2.
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] acetate?
The InChIKey is MQUDEHVWZNXWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-12(26)29-13-5-6-15-14(11-13)19-18-16(24(22-19)10-4-9-23(2)3)7-8-17(25(27)28)20(18)21-15/h5-8,11,21H,4,9-10H2,1-3H3.
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] acetate?
[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 has a molecular weight of 395.42 g/mol, XLogP of 3.55, 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] acetate is sourced from PubChem (CID 135665151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).