2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one

C30H38N2O5 — CID 46103447

IUPAC2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
SMILESCOc1cccc(COc2coc(CN3CCCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc2=O)c1
InChIInChI=1S/C30H38N2O5/c1-35-25-5-2-4-21(13-25)19-37-28-20-36-26(14-27(28)33)18-31-6-3-7-32(9-8-31)29(34)30-15-22-10-23(16-30)12-24(11-22)17-30/h2,4-5,13-14,20,22-24H,3,6-12,15-19H2,1H3
InChIKeyZBDDVXZNMYUJNP-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.48
Rot. Bonds7

About 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one

2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one (PubChem CID 46103447) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
PubChem CID46103447
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
SMILESCOc1cccc(COc2coc(CN3CCCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc2=O)c1
InChIInChI=1S/C30H38N2O5/c1-35-25-5-2-4-21(13-25)19-37-28-20-36-26(14-27(28)33)18-31-6-3-7-32(9-8-31)29(34)30-15-22-10-23(16-30)12-24(11-22)17-30/h2,4-5,13-14,20,22-24H,3,6-12,15-19H2,1H3
InChIKeyZBDDVXZNMYUJNP-UHFFFAOYSA-N
XLogP4.48
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one (CID 46103447) is 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one is COc1cccc(COc2coc(CN3CCCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc2=O)c1.
What is the InChIKey of 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one?
The InChIKey is ZBDDVXZNMYUJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-35-25-5-2-4-21(13-25)19-37-28-20-36-26(14-27(28)33)18-31-6-3-7-32(9-8-31)29(34)30-15-22-10-23(16-30)12-24(11-22)17-30/h2,4-5,13-14,20,22-24H,3,6-12,15-19H2,1H3.
What are the key properties of 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one?
2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one has a molecular weight of 506.64 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46103447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).