(6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H31N3O2 — CID 97143656

IUPAC(6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(C/C=C/c2ccccc2)C[C@@]12CCC(=O)N(CCO)CC2
InChIInChI=1S/C21H31N3O2/c1-22-14-15-23(12-5-8-19-6-3-2-4-7-19)18-21(22)10-9-20(26)24(13-11-21)16-17-25/h2-8,25H,9-18H2,1H3/b8-5+/t21-/m0/s1
InChIKeyGSTTTXNPMMFELK-FERLCFGISA-N
MW357.50 g/mol
LogP1.69
Rot. Bonds5

About (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97143656) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97143656
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(C/C=C/c2ccccc2)C[C@@]12CCC(=O)N(CCO)CC2
InChIInChI=1S/C21H31N3O2/c1-22-14-15-23(12-5-8-19-6-3-2-4-7-19)18-21(22)10-9-20(26)24(13-11-21)16-17-25/h2-8,25H,9-18H2,1H3/b8-5+/t21-/m0/s1
InChIKeyGSTTTXNPMMFELK-FERLCFGISA-N
XLogP1.69
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 91940226
(6R)-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97154134
(6S)-2-(3-hydroxypropyl)-8-[(E)-3-phenylprop-2-enyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97041617
(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132773
10-(2-hydroxyethyl)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72866132
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
1-methyl-10-prop-2-enyl-4-(quinolin-4-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70715822
(6R)-10-ethyl-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97194524
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
(6R)-1-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789048
(6S)-10-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97131703
4-(6-cyclopropylpyrimidin-4-yl)-10-(2-hydroxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72885348

Frequently Asked Questions

What is the IUPAC name of (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97143656) is (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCN(C/C=C/c2ccccc2)C[C@@]12CCC(=O)N(CCO)CC2.
What is the InChIKey of (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is GSTTTXNPMMFELK-FERLCFGISA-N. The full InChI is InChI=1S/C21H31N3O2/c1-22-14-15-23(12-5-8-19-6-3-2-4-7-19)18-21(22)10-9-20(26)24(13-11-21)16-17-25/h2-8,25H,9-18H2,1H3/b8-5+/t21-/m0/s1.
What are the key properties of (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 357.50 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97143656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).