(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide

C17H25N5O3 — CID 95617552

IUPAC(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide
SMILESNC(=O)N1CCCCC[C@@H]1C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N5O3/c18-17(23)21-10-3-1-2-5-14(21)13-7-11-20(12-8-13)16-15(22(24)25)6-4-9-19-16/h4,6,9,13-14H,1-3,5,7-8,10-12H2,(H2,18,23)/t14-/m1/s1
InChIKeyCCWOITZFMQPRMM-CQSZACIVSA-N
MW347.42 g/mol
LogP2.53
Rot. Bonds3

About (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide

(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide (PubChem CID 95617552) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide
PubChem CID95617552
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide
SMILESNC(=O)N1CCCCC[C@@H]1C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N5O3/c18-17(23)21-10-3-1-2-5-14(21)13-7-11-20(12-8-13)16-15(22(24)25)6-4-9-19-16/h4,6,9,13-14H,1-3,5,7-8,10-12H2,(H2,18,23)/t14-/m1/s1
InChIKeyCCWOITZFMQPRMM-CQSZACIVSA-N
XLogP2.53
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide?
The IUPAC name of (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide (CID 95617552) is (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide.
What is the SMILES notation for (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide?
The canonical SMILES for (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide is NC(=O)N1CCCCC[C@@H]1C1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide?
The InChIKey is CCWOITZFMQPRMM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N5O3/c18-17(23)21-10-3-1-2-5-14(21)13-7-11-20(12-8-13)16-15(22(24)25)6-4-9-19-16/h4,6,9,13-14H,1-3,5,7-8,10-12H2,(H2,18,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide?
(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide is sourced from PubChem (CID 95617552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).