N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

C16H27N5O5 — CID 59141398

IUPACN-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCC(=O)NCC1CC2([N+](=O)[O-])CC(CNC(C)=O)N1[C@@H](CNC(C)=O)C2
InChIInChI=1S/C16H27N5O5/c1-10(22)17-7-13-4-16(21(25)26)5-14(8-18-11(2)23)20(13)15(6-16)9-19-12(3)24/h13-15H,4-9H2,1-3H3,(H,17,22)(H,18,23)(H,19,24)/t13-,14?,15?,16?/m1/s1
InChIKeyDFGCAWNCPIHMSE-JYLOXXHMSA-N
MW369.42 g/mol
LogP-0.98
Rot. Bonds7

About N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (PubChem CID 59141398) has the molecular formula C16H27N5O5 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
PubChem CID59141398
Molecular FormulaC16H27N5O5
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC NameN-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCC(=O)NCC1CC2([N+](=O)[O-])CC(CNC(C)=O)N1[C@@H](CNC(C)=O)C2
InChIInChI=1S/C16H27N5O5/c1-10(22)17-7-13-4-16(21(25)26)5-14(8-18-11(2)23)20(13)15(6-16)9-19-12(3)24/h13-15H,4-9H2,1-3H3,(H,17,22)(H,18,23)(H,19,24)/t13-,14?,15?,16?/m1/s1
InChIKeyDFGCAWNCPIHMSE-JYLOXXHMSA-N
XLogP-0.98
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (CID 59141398) is N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is CC(=O)NCC1CC2([N+](=O)[O-])CC(CNC(C)=O)N1[C@@H](CNC(C)=O)C2.
What is the InChIKey of N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The InChIKey is DFGCAWNCPIHMSE-JYLOXXHMSA-N. The full InChI is InChI=1S/C16H27N5O5/c1-10(22)17-7-13-4-16(21(25)26)5-14(8-18-11(2)23)20(13)15(6-16)9-19-12(3)24/h13-15H,4-9H2,1-3H3,(H,17,22)(H,18,23)(H,19,24)/t13-,14?,15?,16?/m1/s1.
What are the key properties of N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide has a molecular weight of 369.42 g/mol, XLogP of -0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is sourced from PubChem (CID 59141398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).