N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine

C20H21N5O4 — CID 135507182

IUPACN,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1cc3c(cc1-2)OCO3
InChIInChI=1S/C20H21N5O4/c1-3-23(4-2)7-8-24-14-5-6-15(25(26)27)20-18(14)19(22-24)12-9-16-17(29-11-28-16)10-13(12)21-20/h5-6,9-10,21H,3-4,7-8,11H2,1-2H3
InChIKeyIZYANNSKPFXARZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.74
Rot. Bonds6

About N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine

N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine (PubChem CID 135507182) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine
PubChem CID135507182
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC NameN,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1cc3c(cc1-2)OCO3
InChIInChI=1S/C20H21N5O4/c1-3-23(4-2)7-8-24-14-5-6-15(25(26)27)20-18(14)19(22-24)12-9-16-17(29-11-28-16)10-13(12)21-20/h5-6,9-10,21H,3-4,7-8,11H2,1-2H3
InChIKeyIZYANNSKPFXARZ-UHFFFAOYSA-N
XLogP3.74
TPSA94.69 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 ≤ 53.74
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine (CID 135507182) is N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine is CCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1cc3c(cc1-2)OCO3.
What is the InChIKey of N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine?
The InChIKey is IZYANNSKPFXARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-3-23(4-2)7-8-24-14-5-6-15(25(26)27)20-18(14)19(22-24)12-9-16-17(29-11-28-16)10-13(12)21-20/h5-6,9-10,21H,3-4,7-8,11H2,1-2H3.
What are the key properties of N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine?
N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine has a molecular weight of 395.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(13-nitro-5,7-dioxa-11,17,18-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-1(18),2,4(8),9,12,14,16(19)-heptaen-17-yl)ethanamine is sourced from PubChem (CID 135507182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).