(3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H30N4O2 — CID 95725537

IUPAC(3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(c3ncncc3C(C)C)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H30N4O2/c1-4-7-23-12-19(10-16(23)18(24)25)5-8-22(9-6-19)17-15(14(2)3)11-20-13-21-17/h11,13-14,16H,4-10,12H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeySBBDFRRYTWYIRM-INIZCTEOSA-N
MW346.48 g/mol
LogP2.76
Rot. Bonds5

About (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95725537) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95725537
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(c3ncncc3C(C)C)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H30N4O2/c1-4-7-23-12-19(10-16(23)18(24)25)5-8-22(9-6-19)17-15(14(2)3)11-20-13-21-17/h11,13-14,16H,4-10,12H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeySBBDFRRYTWYIRM-INIZCTEOSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95725537) is (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CC2(CCN(c3ncncc3C(C)C)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SBBDFRRYTWYIRM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-4-7-23-12-19(10-16(23)18(24)25)5-8-22(9-6-19)17-15(14(2)3)11-20-13-21-17/h11,13-14,16H,4-10,12H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 346.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95725537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).