2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one

C20H33N5O2 — CID 97112348

IUPAC2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC[C@@H](C(=O)N1CCC2(CCC(=O)N(CCN(C)C)C2)CC1)n1cccn1
InChIInChI=1S/C20H33N5O2/c1-4-17(25-11-5-10-21-25)19(27)23-12-8-20(9-13-23)7-6-18(26)24(16-20)15-14-22(2)3/h5,10-11,17H,4,6-9,12-16H2,1-3H3/t17-/m0/s1
InChIKeyRXSBGEZNYOZELG-KRWDZBQOSA-N
MW375.52 g/mol
LogP1.63
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one

2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97112348) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97112348
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC[C@@H](C(=O)N1CCC2(CCC(=O)N(CCN(C)C)C2)CC1)n1cccn1
InChIInChI=1S/C20H33N5O2/c1-4-17(25-11-5-10-21-25)19(27)23-12-8-20(9-13-23)7-6-18(26)24(16-20)15-14-22(2)3/h5,10-11,17H,4,6-9,12-16H2,1-3H3/t17-/m0/s1
InChIKeyRXSBGEZNYOZELG-KRWDZBQOSA-N
XLogP1.63
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97112348) is 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one is CC[C@@H](C(=O)N1CCC2(CCC(=O)N(CCN(C)C)C2)CC1)n1cccn1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is RXSBGEZNYOZELG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-4-17(25-11-5-10-21-25)19(27)23-12-8-20(9-13-23)7-6-18(26)24(16-20)15-14-22(2)3/h5,10-11,17H,4,6-9,12-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.52 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-9-[(2S)-2-pyrazol-1-ylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97112348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).