3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C19H27NO3 — CID 125422329

IUPAC3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CN(C[C@H]2CCOC2)C2CC2)c(O)c(=O)c1
InChIInChI=1S/C19H27NO3/c1-13(2)15-3-4-16(19(22)18(21)9-15)11-20(17-5-6-17)10-14-7-8-23-12-14/h3-4,9,13-14,17H,5-8,10-12H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyGWHPFUDFKQOXQS-CQSZACIVSA-N
MW317.43 g/mol
LogP2.88
Rot. Bonds6

About 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 125422329) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID125422329
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CN(C[C@H]2CCOC2)C2CC2)c(O)c(=O)c1
InChIInChI=1S/C19H27NO3/c1-13(2)15-3-4-16(19(22)18(21)9-15)11-20(17-5-6-17)10-14-7-8-23-12-14/h3-4,9,13-14,17H,5-8,10-12H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyGWHPFUDFKQOXQS-CQSZACIVSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 125422329) is 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(CN(C[C@H]2CCOC2)C2CC2)c(O)c(=O)c1.
What is the InChIKey of 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is GWHPFUDFKQOXQS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)15-3-4-16(19(22)18(21)9-15)11-20(17-5-6-17)10-14-7-8-23-12-14/h3-4,9,13-14,17H,5-8,10-12H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 317.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 125422329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).