1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone

C17H22N2O — CID 82745694

IUPAC1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H22N2O/c1-11-10-18-8-9-19(11)17(20)16-14-7-6-12-4-2-3-5-13(12)15(14)16/h2-5,11,14-16,18H,6-10H2,1H3/t11-,14?,15?,16?/m0/s1
InChIKeyXVSAZMYZWNJPHF-DIOLFPMVSA-N
MW270.38 g/mol
LogP1.78
Rot. Bonds1

About 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone

1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 82745694) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID82745694
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H22N2O/c1-11-10-18-8-9-19(11)17(20)16-14-7-6-12-4-2-3-5-13(12)15(14)16/h2-5,11,14-16,18H,6-10H2,1H3/t11-,14?,15?,16?/m0/s1
InChIKeyXVSAZMYZWNJPHF-DIOLFPMVSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone (CID 82745694) is 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone is C[C@H]1CNCCN1C(=O)C1C2CCc3ccccc3C21.
What is the InChIKey of 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is XVSAZMYZWNJPHF-DIOLFPMVSA-N. The full InChI is InChI=1S/C17H22N2O/c1-11-10-18-8-9-19(11)17(20)16-14-7-6-12-4-2-3-5-13(12)15(14)16/h2-5,11,14-16,18H,6-10H2,1H3/t11-,14?,15?,16?/m0/s1.
What are the key properties of 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone?
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 270.38 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82745694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).