N,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine

C20H22N4O3S — CID 14872074

IUPACN,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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)Sc1cc(OC)ccc1-2
InChIInChI=1S/C20H22N4O3S/c1-4-22(5-2)10-11-23-15-8-9-16(24(25)26)20-18(15)19(21-23)14-7-6-13(27-3)12-17(14)28-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyXHHFKVWESIZGMV-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.43
Rot. Bonds7

About N,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine (PubChem CID 14872074) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
PubChem CID14872074
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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)Sc1cc(OC)ccc1-2
InChIInChI=1S/C20H22N4O3S/c1-4-22(5-2)10-11-23-15-8-9-16(24(25)26)20-18(15)19(21-23)14-7-6-13(27-3)12-17(14)28-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyXHHFKVWESIZGMV-UHFFFAOYSA-N
XLogP4.43
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
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-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine (CID 14872074) is N,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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)Sc1cc(OC)ccc1-2.
What is the InChIKey of N,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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 XHHFKVWESIZGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-22(5-2)10-11-23-15-8-9-16(24(25)26)20-18(15)19(21-23)14-7-6-13(27-3)12-17(14)28-20/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of N,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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 398.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[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 14872074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).