2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C17H28N4O2 — CID 50954185

IUPAC2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(CCN3CCCCC3CO)[nH]c2C1
InChIInChI=1S/C17H28N4O2/c1-17(2)9-13-15(16(23)18-11-17)20-14(19-13)6-8-21-7-4-3-5-12(21)10-22/h12,22H,3-11H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyFGMJJAMHGUAAPH-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.11
Rot. Bonds4

About 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50954185) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50954185
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(CCN3CCCCC3CO)[nH]c2C1
InChIInChI=1S/C17H28N4O2/c1-17(2)9-13-15(16(23)18-11-17)20-14(19-13)6-8-21-7-4-3-5-12(21)10-22/h12,22H,3-11H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyFGMJJAMHGUAAPH-UHFFFAOYSA-N
XLogP1.11
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50954185) is 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC1(C)CNC(=O)c2nc(CCN3CCCCC3CO)[nH]c2C1.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is FGMJJAMHGUAAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2)9-13-15(16(23)18-11-17)20-14(19-13)6-8-21-7-4-3-5-12(21)10-22/h12,22H,3-11H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 320.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50954185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).