N,N-diethyl-2-(10-nitro-4-propoxy-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

C22H27N5O3 — CID 135665153

IUPACN,N-diethyl-2-(10-nitro-4-propoxy-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
SMILESCCCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C22H27N5O3/c1-4-13-30-15-7-8-17-16(14-15)21-20-18(9-10-19(27(28)29)22(20)23-17)26(24-21)12-11-25(5-2)6-3/h7-10,14,23H,4-6,11-13H2,1-3H3
InChIKeyJUGXXRTVSUKKCK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.80
Rot. Bonds9

About N,N-diethyl-2-(10-nitro-4-propoxy-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-(10-nitro-4-propoxy-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 135665153) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N,N-diethyl-2-(10-nitro-4-propoxy-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-(10-nitro-4-propoxy-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 CID135665153
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN,N-diethyl-2-(10-nitro-4-propoxy-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
SMILESCCCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2
InChIInChI=1S/C22H27N5O3/c1-4-13-30-15-7-8-17-16(14-15)21-20-18(9-10-19(27(28)29)22(20)23-17)26(24-21)12-11-25(5-2)6-3/h7-10,14,23H,4-6,11-13H2,1-3H3
InChIKeyJUGXXRTVSUKKCK-UHFFFAOYSA-N
XLogP4.80
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.80
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-(10-nitro-4-propoxy-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-(10-nitro-4-propoxy-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 135665153) is N,N-diethyl-2-(10-nitro-4-propoxy-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-(10-nitro-4-propoxy-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-(10-nitro-4-propoxy-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 CCCOc1ccc2c(c1)-c1nn(CCN(CC)CC)c3ccc([N+](=O)[O-])c(c13)N2.
What is the InChIKey of N,N-diethyl-2-(10-nitro-4-propoxy-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 JUGXXRTVSUKKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-13-30-15-7-8-17-16(14-15)21-20-18(9-10-19(27(28)29)22(20)23-17)26(24-21)12-11-25(5-2)6-3/h7-10,14,23H,4-6,11-13H2,1-3H3.
What are the key properties of N,N-diethyl-2-(10-nitro-4-propoxy-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-(10-nitro-4-propoxy-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 409.49 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(10-nitro-4-propoxy-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 135665153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).