1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine

C20H28N2O — CID 91768933

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine
SMILESc1cc2c(cc1N1CCC(N[C@H]3C[C@@H]4OCC[C@H]34)CC1)CCC2
InChIInChI=1S/C20H28N2O/c1-2-14-4-5-17(12-15(14)3-1)22-9-6-16(7-10-22)21-19-13-20-18(19)8-11-23-20/h4-5,12,16,18-21H,1-3,6-11,13H2/t18-,19+,20+/m1/s1
InChIKeyDJBNNZMBFFBRTF-AABGKKOBSA-N
MW312.46 g/mol
LogP2.91
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine

1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine (PubChem CID 91768933) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine
PubChem CID91768933
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine
SMILESc1cc2c(cc1N1CCC(N[C@H]3C[C@@H]4OCC[C@H]34)CC1)CCC2
InChIInChI=1S/C20H28N2O/c1-2-14-4-5-17(12-15(14)3-1)22-9-6-16(7-10-22)21-19-13-20-18(19)8-11-23-20/h4-5,12,16,18-21H,1-3,6-11,13H2/t18-,19+,20+/m1/s1
InChIKeyDJBNNZMBFFBRTF-AABGKKOBSA-N
XLogP2.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine (CID 91768933) is 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine is c1cc2c(cc1N1CCC(N[C@H]3C[C@@H]4OCC[C@H]34)CC1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine?
The InChIKey is DJBNNZMBFFBRTF-AABGKKOBSA-N. The full InChI is InChI=1S/C20H28N2O/c1-2-14-4-5-17(12-15(14)3-1)22-9-6-16(7-10-22)21-19-13-20-18(19)8-11-23-20/h4-5,12,16,18-21H,1-3,6-11,13H2/t18-,19+,20+/m1/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine?
1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine has a molecular weight of 312.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine is sourced from PubChem (CID 91768933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).