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

C21H25N5O3 — CID 135503764

IUPACN,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
SMILESCCN(CC)CCCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC)cc1-2
InChIInChI=1S/C21H25N5O3/c1-4-24(5-2)11-6-12-25-17-9-10-18(26(27)28)21-19(17)20(23-25)15-13-14(29-3)7-8-16(15)22-21/h7-10,13,22H,4-6,11-12H2,1-3H3
InChIKeyXPWBXMALRVDRIR-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.41
Rot. Bonds8

About 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

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 (PubChem CID 135503764) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID135503764
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN,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
SMILESCCN(CC)CCCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC)cc1-2
InChIInChI=1S/C21H25N5O3/c1-4-24(5-2)11-6-12-25-17-9-10-18(26(27)28)21-19(17)20(23-25)15-13-14(29-3)7-8-16(15)22-21/h7-10,13,22H,4-6,11-12H2,1-3H3
InChIKeyXPWBXMALRVDRIR-UHFFFAOYSA-N
XLogP4.41
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
2,6-Dihydro-2-(2-(diethylamino)ethyl)-5-nitropyrazolo(3,4,5-kl)acridin-9-ol
CID 135503715
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC)cc1-2.
What is the InChIKey of 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?
The InChIKey is XPWBXMALRVDRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-24(5-2)11-6-12-25-17-9-10-18(26(27)28)21-19(17)20(23-25)15-13-14(29-3)7-8-16(15)22-21/h7-10,13,22H,4-6,11-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 395.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135503764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).