9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one

C20H33N5O2 — CID 97145355

IUPAC9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(C)n(C[C@H](C)C(=O)N2CCC3(CCC(=O)N(C(C)C)C3)CC2)n1
InChIInChI=1S/C20H33N5O2/c1-14(2)24-13-20(7-6-18(24)26)8-10-23(11-9-20)19(27)15(3)12-25-17(5)21-16(4)22-25/h14-15H,6-13H2,1-5H3/t15-/m0/s1
InChIKeyJDPMYUUNONURSH-HNNXBMFYSA-N
MW375.52 g/mol
LogP2.17
Rot. Bonds4

About 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one

9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97145355) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97145355
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(C)n(C[C@H](C)C(=O)N2CCC3(CCC(=O)N(C(C)C)C3)CC2)n1
InChIInChI=1S/C20H33N5O2/c1-14(2)24-13-20(7-6-18(24)26)8-10-23(11-9-20)19(27)15(3)12-25-17(5)21-16(4)22-25/h14-15H,6-13H2,1-5H3/t15-/m0/s1
InChIKeyJDPMYUUNONURSH-HNNXBMFYSA-N
XLogP2.17
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one (CID 97145355) is 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one is Cc1nc(C)n(C[C@H](C)C(=O)N2CCC3(CCC(=O)N(C(C)C)C3)CC2)n1.
What is the InChIKey of 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JDPMYUUNONURSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-14(2)24-13-20(7-6-18(24)26)8-10-23(11-9-20)19(27)15(3)12-25-17(5)21-16(4)22-25/h14-15H,6-13H2,1-5H3/t15-/m0/s1.
What are the key properties of 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97145355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).