N,N-diethyl-2-(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)ethanamine

C20H23N5O3 — CID 3062800

IUPACN,N-diethyl-2-(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)ethanamine
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC)cc1-2
InChIInChI=1S/C20H23N5O3/c1-4-23(5-2)10-11-24-16-8-9-17(25(26)27)20-18(16)19(22-24)14-12-13(28-3)6-7-15(14)21-20/h6-9,12,21H,4-5,10-11H2,1-3H3
InChIKeyRWTIAOPURCLBPH-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.02
Rot. Bonds7

About N,N-diethyl-2-(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)ethanamine

N,N-diethyl-2-(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)ethanamine (PubChem CID 3062800) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N,N-diethyl-2-(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)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(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)ethanamine
PubChem CID3062800
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN,N-diethyl-2-(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)ethanamine
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC)cc1-2
InChIInChI=1S/C20H23N5O3/c1-4-23(5-2)10-11-24-16-8-9-17(25(26)27)20-18(16)19(22-24)14-12-13(28-3)6-7-15(14)21-20/h6-9,12,21H,4-5,10-11H2,1-3H3
InChIKeyRWTIAOPURCLBPH-UHFFFAOYSA-N
XLogP4.02
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.02
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(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)ethanamine?
The IUPAC name of N,N-diethyl-2-(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)ethanamine (CID 3062800) is N,N-diethyl-2-(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)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(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)ethanamine?
The canonical SMILES for N,N-diethyl-2-(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)ethanamine is CCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC)cc1-2.
What is the InChIKey of N,N-diethyl-2-(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)ethanamine?
The InChIKey is RWTIAOPURCLBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-4-23(5-2)10-11-24-16-8-9-17(25(26)27)20-18(16)19(22-24)14-12-13(28-3)6-7-15(14)21-20/h6-9,12,21H,4-5,10-11H2,1-3H3.
What are the key properties of N,N-diethyl-2-(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)ethanamine?
N,N-diethyl-2-(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)ethanamine has a molecular weight of 381.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(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)ethanamine is sourced from PubChem (CID 3062800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).