ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate

C15H23N5O5 — CID 5270483

IUPACethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate
SMILESCCCCC(=O)C(C)Nc1cc(NC(=O)OCC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N5O5/c1-4-6-7-11(21)9(3)17-10-8-12(19-15(22)25-5-2)18-14(16)13(10)20(23)24/h8-9H,4-7H2,1-3H3,(H4,16,17,18,19,22)
InChIKeyZTXAOHWTXDMZFG-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.70
Rot. Bonds9

About ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate

ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate (PubChem CID 5270483) has the molecular formula C15H23N5O5 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate
PubChem CID5270483
Molecular FormulaC15H23N5O5
Molecular Weight353.38 g/mol
Exact Mass353.17
IUPAC Nameethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate
SMILESCCCCC(=O)C(C)Nc1cc(NC(=O)OCC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N5O5/c1-4-6-7-11(21)9(3)17-10-8-12(19-15(22)25-5-2)18-14(16)13(10)20(23)24/h8-9H,4-7H2,1-3H3,(H4,16,17,18,19,22)
InChIKeyZTXAOHWTXDMZFG-UHFFFAOYSA-N
XLogP2.70
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.70
H-Bond Donors ≤ 53
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 ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate (CID 5270483) is ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate is CCCCC(=O)C(C)Nc1cc(NC(=O)OCC)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate?
The InChIKey is ZTXAOHWTXDMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5/c1-4-6-7-11(21)9(3)17-10-8-12(19-15(22)25-5-2)18-14(16)13(10)20(23)24/h8-9H,4-7H2,1-3H3,(H4,16,17,18,19,22).
What are the key properties of ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate?
ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate has a molecular weight of 353.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-5-nitro-4-(3-oxoheptan-2-ylamino)-2-pyridinyl]carbamate is sourced from PubChem (CID 5270483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).