2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

C17H29N5O3S — CID 72855837

IUPAC2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN(C)CCCN1CC2(CCC1=O)CCN(S(=O)(=O)c1cn[nH]c1)CC2
InChIInChI=1S/C17H29N5O3S/c1-20(2)8-3-9-21-14-17(5-4-16(21)23)6-10-22(11-7-17)26(24,25)15-12-18-19-13-15/h12-13H,3-11,14H2,1-2H3,(H,18,19)
InChIKeyWXRKUQFMSQSHTQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP0.75
Rot. Bonds6

About 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72855837) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72855837
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN(C)CCCN1CC2(CCC1=O)CCN(S(=O)(=O)c1cn[nH]c1)CC2
InChIInChI=1S/C17H29N5O3S/c1-20(2)8-3-9-21-14-17(5-4-16(21)23)6-10-22(11-7-17)26(24,25)15-12-18-19-13-15/h12-13H,3-11,14H2,1-2H3,(H,18,19)
InChIKeyWXRKUQFMSQSHTQ-UHFFFAOYSA-N
XLogP0.75
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72855837) is 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one is CN(C)CCCN1CC2(CCC1=O)CCN(S(=O)(=O)c1cn[nH]c1)CC2.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WXRKUQFMSQSHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-20(2)8-3-9-21-14-17(5-4-16(21)23)6-10-22(11-7-17)26(24,25)15-12-18-19-13-15/h12-13H,3-11,14H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 383.52 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72855837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).