[(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C27H38N2O4 — CID 23874826

IUPAC[(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H38N2O4/c30-18-20-4-6-21(7-5-20)19-32-26-17-23(22-8-9-22)16-25(33-26)27(31)29-14-10-24(11-15-29)28-12-2-1-3-13-28/h4-7,16,22-24,26,30H,1-3,8-15,17-19H2/t23-,26+/m0/s1
InChIKeyJZGCZEDTTCRBHO-JYFHCDHNSA-N
MW454.61 g/mol
LogP3.83
Rot. Bonds7

About [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 23874826) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID23874826
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name[(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H38N2O4/c30-18-20-4-6-21(7-5-20)19-32-26-17-23(22-8-9-22)16-25(33-26)27(31)29-14-10-24(11-15-29)28-12-2-1-3-13-28/h4-7,16,22-24,26,30H,1-3,8-15,17-19H2/t23-,26+/m0/s1
InChIKeyJZGCZEDTTCRBHO-JYFHCDHNSA-N
XLogP3.83
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 23874826) is [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is JZGCZEDTTCRBHO-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H38N2O4/c30-18-20-4-6-21(7-5-20)19-32-26-17-23(22-8-9-22)16-25(33-26)27(31)29-14-10-24(11-15-29)28-12-2-1-3-13-28/h4-7,16,22-24,26,30H,1-3,8-15,17-19H2/t23-,26+/m0/s1.
What are the key properties of [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 454.61 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 23874826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).