(3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H29N5O2 — CID 95868218

IUPAC(3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(c3nccnc3N(C)C)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H29N5O2/c1-4-9-23-13-18(12-14(23)17(24)25)5-10-22(11-6-18)16-15(21(2)3)19-7-8-20-16/h7-8,14H,4-6,9-13H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeySDIMUTHKQGEUJD-AWEZNQCLSA-N
MW347.46 g/mol
LogP1.70
Rot. Bonds5

About (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95868218) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95868218
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(c3nccnc3N(C)C)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H29N5O2/c1-4-9-23-13-18(12-14(23)17(24)25)5-10-22(11-6-18)16-15(21(2)3)19-7-8-20-16/h7-8,14H,4-6,9-13H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeySDIMUTHKQGEUJD-AWEZNQCLSA-N
XLogP1.70
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Pyrazin-2-yl)pyrrolidine-2-carboxylic acid
CID 16794777
8-(cyclopropylcarbonyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56892074
2-acetyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72934286
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylpiperidine-2-carboxylic acid
CID 105577790
(3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-8-aza-2-azoniaspiro[4.5]decane-3-carboxylate
CID 172016026
2-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56893095
5-Methyl-1-pyrazin-2-ylpyrrolidine-2-carboxylic acid
CID 141605242
Ethane;2-(1-pyrazin-2-ylpiperidin-4-yl)acetic acid
CID 170788496
1-(1-Pyrazin-2-ylpiperidin-4-yl)cyclopropane-1-carboxylic acid
CID 170788601
(1R,2S,5S)-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899126
1-(Pyrazin-2-YL)piperidine-2-carboxylic acid
CID 16784570
1-Pyrazin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16784848

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95868218) is (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CC2(CCN(c3nccnc3N(C)C)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SDIMUTHKQGEUJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-4-9-23-13-18(12-14(23)17(24)25)5-10-22(11-6-18)16-15(21(2)3)19-7-8-20-16/h7-8,14H,4-6,9-13H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95868218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).