6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one

C29H36N2O3 — CID 46892784

IUPAC6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(OC[C@@H]3CCCO3)cc2CCN1[C@@H]1Cc2ccc(CN3CCCCC3)cc2C1
InChIInChI=1S/C29H36N2O3/c32-29-28-9-8-26(34-20-27-5-4-14-33-27)18-23(28)10-13-31(29)25-16-22-7-6-21(15-24(22)17-25)19-30-11-2-1-3-12-30/h6-9,15,18,25,27H,1-5,10-14,16-17,19-20H2/t25-,27+/m1/s1
InChIKeyMVYYOKBALAOJEV-VPUSJEBWSA-N
MW460.62 g/mol
LogP4.40
Rot. Bonds6

About 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one

6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 46892784) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID46892784
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(OC[C@@H]3CCCO3)cc2CCN1[C@@H]1Cc2ccc(CN3CCCCC3)cc2C1
InChIInChI=1S/C29H36N2O3/c32-29-28-9-8-26(34-20-27-5-4-14-33-27)18-23(28)10-13-31(29)25-16-22-7-6-21(15-24(22)17-25)19-30-11-2-1-3-12-30/h6-9,15,18,25,27H,1-5,10-14,16-17,19-20H2/t25-,27+/m1/s1
InChIKeyMVYYOKBALAOJEV-VPUSJEBWSA-N
XLogP4.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one (CID 46892784) is 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(OC[C@@H]3CCCO3)cc2CCN1[C@@H]1Cc2ccc(CN3CCCCC3)cc2C1.
What is the InChIKey of 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MVYYOKBALAOJEV-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H36N2O3/c32-29-28-9-8-26(34-20-27-5-4-14-33-27)18-23(28)10-13-31(29)25-16-22-7-6-21(15-24(22)17-25)19-30-11-2-1-3-12-30/h6-9,15,18,25,27H,1-5,10-14,16-17,19-20H2/t25-,27+/m1/s1.
What are the key properties of 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one?
6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 460.62 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 46892784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).