N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine

C19H21N5O2 — CID 3062798

IUPACN,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccccc1-2
InChIInChI=1S/C19H21N5O2/c1-3-22(4-2)11-12-23-15-9-10-16(24(25)26)19-17(15)18(21-23)13-7-5-6-8-14(13)20-19/h5-10,20H,3-4,11-12H2,1-2H3
InChIKeyVALPGWNRUXIMBM-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.01
Rot. Bonds6

About N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine

N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine (PubChem CID 3062798) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine
PubChem CID3062798
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccccc1-2
InChIInChI=1S/C19H21N5O2/c1-3-22(4-2)11-12-23-15-9-10-16(24(25)26)19-17(15)18(21-23)13-7-5-6-8-14(13)20-19/h5-10,20H,3-4,11-12H2,1-2H3
InChIKeyVALPGWNRUXIMBM-UHFFFAOYSA-N
XLogP4.01
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine (CID 3062798) is N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine is CCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccccc1-2.
What is the InChIKey of N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine?
The InChIKey is VALPGWNRUXIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-22(4-2)11-12-23-15-9-10-16(24(25)26)19-17(15)18(21-23)13-7-5-6-8-14(13)20-19/h5-10,20H,3-4,11-12H2,1-2H3.
What are the key properties of N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine?
N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine has a molecular weight of 351.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine is sourced from PubChem (CID 3062798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).