[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone

C18H27NO2 — CID 155875680

IUPAC[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone
SMILESCC1(C(=O)N2CC3CCC2C3OCC2CC2)CC=CCC1
InChIInChI=1S/C18H27NO2/c1-18(9-3-2-4-10-18)17(20)19-11-14-7-8-15(19)16(14)21-12-13-5-6-13/h2-3,13-16H,4-12H2,1H3
InChIKeyQXCCUACLJZKKAP-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.15
Rot. Bonds4

About [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone

[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone (PubChem CID 155875680) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone.

Molecular Properties

Compound Name[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone
PubChem CID155875680
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone
SMILESCC1(C(=O)N2CC3CCC2C3OCC2CC2)CC=CCC1
InChIInChI=1S/C18H27NO2/c1-18(9-3-2-4-10-18)17(20)19-11-14-7-8-15(19)16(14)21-12-13-5-6-13/h2-3,13-16H,4-12H2,1H3
InChIKeyQXCCUACLJZKKAP-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone
CID 98780280
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131685836
5-(cyclopropylmethyl)-2-(1-methylcyclohex-3-ene-1-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131683041
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131687182
[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155870817
[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98780270
4-(ethoxymethyl)-2-ethyl-8-(1-methylcyclohex-3-ene-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131690520
2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 131681931
1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
CID 155870173
2-hydroxyethyl 1-methylcyclohex-3-ene-1-carboxylate
CID 13215604
(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124816029
(1-methylcyclohex-3-en-1-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131689595

Frequently Asked Questions

What is the IUPAC name of [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The IUPAC name of [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone (CID 155875680) is [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone.
What is the SMILES notation for [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The canonical SMILES for [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone is CC1(C(=O)N2CC3CCC2C3OCC2CC2)CC=CCC1.
What is the InChIKey of [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The InChIKey is QXCCUACLJZKKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(9-3-2-4-10-18)17(20)19-11-14-7-8-15(19)16(14)21-12-13-5-6-13/h2-3,13-16H,4-12H2,1H3.
What are the key properties of [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone has a molecular weight of 289.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone is sourced from PubChem (CID 155875680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).