(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone

C18H25N3O4 — CID 95354055

IUPAC(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC[C@H](N3CCCC3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O4/c1-25-17-8-7-14(12-16(17)21(23)24)18(22)20-11-3-2-6-15(13-20)19-9-4-5-10-19/h7-8,12,15H,2-6,9-11,13H2,1H3/t15-/m0/s1
InChIKeyYUSAPPMEURHKIQ-HNNXBMFYSA-N
MW347.42 g/mol
LogP2.69
Rot. Bonds4

About (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone

(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone (PubChem CID 95354055) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
PubChem CID95354055
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC[C@H](N3CCCC3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O4/c1-25-17-8-7-14(12-16(17)21(23)24)18(22)20-11-3-2-6-15(13-20)19-9-4-5-10-19/h7-8,12,15H,2-6,9-11,13H2,1H3/t15-/m0/s1
InChIKeyYUSAPPMEURHKIQ-HNNXBMFYSA-N
XLogP2.69
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
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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Related Compounds

(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone (CID 95354055) is (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCC[C@H](N3CCCC3)C2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The InChIKey is YUSAPPMEURHKIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-25-17-8-7-14(12-16(17)21(23)24)18(22)20-11-3-2-6-15(13-20)19-9-4-5-10-19/h7-8,12,15H,2-6,9-11,13H2,1H3/t15-/m0/s1.
What are the key properties of (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone is sourced from PubChem (CID 95354055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).