2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C18H28N4O — CID 70747835

IUPAC2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCn1ccc(CN2CCC3(CCC(=O)N(C4CC4)C3)CC2)n1
InChIInChI=1S/C18H28N4O/c1-2-21-10-6-15(19-21)13-20-11-8-18(9-12-20)7-5-17(23)22(14-18)16-3-4-16/h6,10,16H,2-5,7-9,11-14H2,1H3
InChIKeyBESJUNRTRCOHSI-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.27
Rot. Bonds4

About 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70747835) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70747835
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCn1ccc(CN2CCC3(CCC(=O)N(C4CC4)C3)CC2)n1
InChIInChI=1S/C18H28N4O/c1-2-21-10-6-15(19-21)13-20-11-8-18(9-12-20)7-5-17(23)22(14-18)16-3-4-16/h6,10,16H,2-5,7-9,11-14H2,1H3
InChIKeyBESJUNRTRCOHSI-UHFFFAOYSA-N
XLogP2.27
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70747835) is 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is CCn1ccc(CN2CCC3(CCC(=O)N(C4CC4)C3)CC2)n1.
What is the InChIKey of 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BESJUNRTRCOHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-21-10-6-15(19-21)13-20-11-8-18(9-12-20)7-5-17(23)22(14-18)16-3-4-16/h6,10,16H,2-5,7-9,11-14H2,1H3.
What are the key properties of 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 316.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70747835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).