2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one

C20H31N3O4 — CID 72864978

IUPAC2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)C[C@H](CO)C2)o1
InChIInChI=1S/C20H31N3O4/c1-15-8-18(25)10-19(27-15)20(26)23-12-16(9-17(13-23)14-24)11-22-5-3-4-21(2)6-7-22/h8,10,16-17,24H,3-7,9,11-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyULBFIWOYUXPMFK-SJORKVTESA-N
MW377.49 g/mol
LogP0.66
Rot. Bonds4

About 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one

2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 72864978) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID72864978
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)C[C@H](CO)C2)o1
InChIInChI=1S/C20H31N3O4/c1-15-8-18(25)10-19(27-15)20(26)23-12-16(9-17(13-23)14-24)11-22-5-3-4-21(2)6-7-22/h8,10,16-17,24H,3-7,9,11-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyULBFIWOYUXPMFK-SJORKVTESA-N
XLogP0.66
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one (CID 72864978) is 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)C[C@H](CO)C2)o1.
What is the InChIKey of 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is ULBFIWOYUXPMFK-SJORKVTESA-N. The full InChI is InChI=1S/C20H31N3O4/c1-15-8-18(25)10-19(27-15)20(26)23-12-16(9-17(13-23)14-24)11-22-5-3-4-21(2)6-7-22/h8,10,16-17,24H,3-7,9,11-14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one?
2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 377.49 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 72864978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).