(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone
CID 95342674
2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
CID 56803836
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
2-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 56804487
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
1-(3-nitro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16793756
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
2-cyclopropylpiperidine-1-carboxamide
CID 140765289
(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599513
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 95309066

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).