cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone

C17H29N3O — CID 121495421

IUPACcyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCC(N2C[C@H]3CC[C@@H](C2)NC3)CC1
InChIInChI=1S/C17H29N3O/c21-17(14-2-1-3-14)19-8-6-16(7-9-19)20-11-13-4-5-15(12-20)18-10-13/h13-16,18H,1-12H2/t13-,15-/m0/s1
InChIKeyVENBSDFUAYVXTR-ZFWWWQNUSA-N
MW291.44 g/mol
LogP1.46
Rot. Bonds2

About cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone

cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone (PubChem CID 121495421) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone
PubChem CID121495421
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Namecyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCC(N2C[C@H]3CC[C@@H](C2)NC3)CC1
InChIInChI=1S/C17H29N3O/c21-17(14-2-1-3-14)19-8-6-16(7-9-19)20-11-13-4-5-15(12-20)18-10-13/h13-16,18H,1-12H2/t13-,15-/m0/s1
InChIKeyVENBSDFUAYVXTR-ZFWWWQNUSA-N
XLogP1.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone (CID 121495421) is cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone is O=C(C1CCC1)N1CCC(N2C[C@H]3CC[C@@H](C2)NC3)CC1.
What is the InChIKey of cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone?
The InChIKey is VENBSDFUAYVXTR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H29N3O/c21-17(14-2-1-3-14)19-8-6-16(7-9-19)20-11-13-4-5-15(12-20)18-10-13/h13-16,18H,1-12H2/t13-,15-/m0/s1.
What are the key properties of cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone?
cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone has a molecular weight of 291.44 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 121495421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).