3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane

C18H27N3O3 — CID 133341416

IUPAC3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCC2CCC(C1)N2C(C)C
InChIInChI=1S/C18H27N3O3/c1-13(2)20-15-4-5-17(20)11-19(9-8-15)18-7-6-16(21(22)23)10-14(18)12-24-3/h6-7,10,13,15,17H,4-5,8-9,11-12H2,1-3H3
InChIKeyXGPDJCONOLSTRQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.19
Rot. Bonds5

About 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane

3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 133341416) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID133341416
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCC2CCC(C1)N2C(C)C
InChIInChI=1S/C18H27N3O3/c1-13(2)20-15-4-5-17(20)11-19(9-8-15)18-7-6-16(21(22)23)10-14(18)12-24-3/h6-7,10,13,15,17H,4-5,8-9,11-12H2,1-3H3
InChIKeyXGPDJCONOLSTRQ-UHFFFAOYSA-N
XLogP3.19
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
CID 97098495
2-(2,4-dimethylphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]morpholine
CID 133341079
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
CID 133363702
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 107080648
1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 99790458
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine
CID 133348234
1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133320422
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
CID 103535532

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane (CID 133341416) is 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane is COCc1cc([N+](=O)[O-])ccc1N1CCC2CCC(C1)N2C(C)C.
What is the InChIKey of 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XGPDJCONOLSTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)20-15-4-5-17(20)11-19(9-8-15)18-7-6-16(21(22)23)10-14(18)12-24-3/h6-7,10,13,15,17H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 333.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 133341416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).