(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H30N4O2 — CID 95716613

IUPAC(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(c3cc(CC)nc(C)n3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H30N4O2/c1-4-8-23-13-19(12-16(23)18(24)25)6-9-22(10-7-19)17-11-15(5-2)20-14(3)21-17/h11,16H,4-10,12-13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyJXXVPTPHFROKBB-INIZCTEOSA-N
MW346.48 g/mol
LogP2.50
Rot. Bonds5

About (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95716613) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95716613
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(c3cc(CC)nc(C)n3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H30N4O2/c1-4-8-23-13-19(12-16(23)18(24)25)6-9-22(10-7-19)17-11-15(5-2)20-14(3)21-17/h11,16H,4-10,12-13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyJXXVPTPHFROKBB-INIZCTEOSA-N
XLogP2.50
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

US11634410, Example 17
CID 129309719
US10988463, Example 17
CID 142773183
8-(6-Cyclopropyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56901714
8-[5,6-Dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56911858
3-Ethyl-1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72842446
8-(6-Methyl-2-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915661
8-[6-Isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56892118
(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713390
(3S)-8-(5,6-dimethylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95726473
(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95867938
2-[3-[2-(Azetidin-1-yl)-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 145344257
2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 175435456

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95716613) is (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CC2(CCN(c3cc(CC)nc(C)n3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is JXXVPTPHFROKBB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-4-8-23-13-19(12-16(23)18(24)25)6-9-22(10-7-19)17-11-15(5-2)20-14(3)21-17/h11,16H,4-10,12-13H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 346.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95716613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).