1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one

C23H26N4O2 — CID 133132086

IUPAC1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
SMILESN[C@H]1c2ccccc2C2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)[C@@H]1O
InChIInChI=1S/C23H26N4O2/c24-21-15-5-1-2-6-16(15)23(22(21)29)11-13-27(14-12-23)20(28)10-9-19-25-17-7-3-4-8-18(17)26-19/h1-8,21-22,29H,9-14,24H2,(H,25,26)/t21-,22+/m0/s1
InChIKeyKKYZBLHCFMOUSL-FCHUYYIVSA-N
MW390.49 g/mol
LogP2.43
Rot. Bonds3

About 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one

1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one (PubChem CID 133132086) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
PubChem CID133132086
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
SMILESN[C@H]1c2ccccc2C2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)[C@@H]1O
InChIInChI=1S/C23H26N4O2/c24-21-15-5-1-2-6-16(15)23(22(21)29)11-13-27(14-12-23)20(28)10-9-19-25-17-7-3-4-8-18(17)26-19/h1-8,21-22,29H,9-14,24H2,(H,25,26)/t21-,22+/m0/s1
InChIKeyKKYZBLHCFMOUSL-FCHUYYIVSA-N
XLogP2.43
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one (CID 133132086) is 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one is N[C@H]1c2ccccc2C2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one?
The InChIKey is KKYZBLHCFMOUSL-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H26N4O2/c24-21-15-5-1-2-6-16(15)23(22(21)29)11-13-27(14-12-23)20(28)10-9-19-25-17-7-3-4-8-18(17)26-19/h1-8,21-22,29H,9-14,24H2,(H,25,26)/t21-,22+/m0/s1.
What are the key properties of 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one?
1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 390.49 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 133132086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).