6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one

C29H38N4O5 — CID 155903651

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(CN2CNC(NCc3ccc4c(c3)OCCO4)CC2=O)CC1)c1ccccc1
InChIInChI=1S/C29H38N4O5/c1-21(23-5-3-2-4-6-23)15-27(34)32-11-9-29(36,10-12-32)19-33-20-31-26(17-28(33)35)30-18-22-7-8-24-25(16-22)38-14-13-37-24/h2-8,16,21,26,30-31,36H,9-15,17-20H2,1H3/t21-,26?/m1/s1
InChIKeyJNYUYMHXWVTXQG-OSMGYRLQSA-N
MW522.65 g/mol
LogP2.20
Rot. Bonds8

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one

6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one (PubChem CID 155903651) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
PubChem CID155903651
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(CN2CNC(NCc3ccc4c(c3)OCCO4)CC2=O)CC1)c1ccccc1
InChIInChI=1S/C29H38N4O5/c1-21(23-5-3-2-4-6-23)15-27(34)32-11-9-29(36,10-12-32)19-33-20-31-26(17-28(33)35)30-18-22-7-8-24-25(16-22)38-14-13-37-24/h2-8,16,21,26,30-31,36H,9-15,17-20H2,1H3/t21-,26?/m1/s1
InChIKeyJNYUYMHXWVTXQG-OSMGYRLQSA-N
XLogP2.20
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-(cyclopentylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
CID 155903656
6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
CID 155903618
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3-diazinan-4-one
CID 155903664
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one
CID 155903603
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(morpholine-4-carbonyl)-4-phenylpyridin-2-one
CID 134218882
1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carboxylic acid
CID 134211837
6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 139415035
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpropan-1-amine
CID 43182085
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 134451221

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one (CID 155903651) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one is C[C@H](CC(=O)N1CCC(O)(CN2CNC(NCc3ccc4c(c3)OCCO4)CC2=O)CC1)c1ccccc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?
The InChIKey is JNYUYMHXWVTXQG-OSMGYRLQSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-21(23-5-3-2-4-6-23)15-27(34)32-11-9-29(36,10-12-32)19-33-20-31-26(17-28(33)35)30-18-22-7-8-24-25(16-22)38-14-13-37-24/h2-8,16,21,26,30-31,36H,9-15,17-20H2,1H3/t21-,26?/m1/s1.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one has a molecular weight of 522.65 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one is sourced from PubChem (CID 155903651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).