(3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H28N4O3 — CID 95723544

IUPAC(3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCc1cnc(C)nc1N1CCC2(CC1)C[C@@H](C(=O)O)N(C(C)=O)C2
InChIInChI=1S/C19H28N4O3/c1-4-5-15-11-20-13(2)21-17(15)22-8-6-19(7-9-22)10-16(18(25)26)23(12-19)14(3)24/h11,16H,4-10,12H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyRHQGSEAOIFVMKC-INIZCTEOSA-N
MW360.46 g/mol
LogP2.03
Rot. Bonds4

About (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95723544) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95723544
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCc1cnc(C)nc1N1CCC2(CC1)C[C@@H](C(=O)O)N(C(C)=O)C2
InChIInChI=1S/C19H28N4O3/c1-4-5-15-11-20-13(2)21-17(15)22-8-6-19(7-9-22)10-16(18(25)26)23(12-19)14(3)24/h11,16H,4-10,12H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyRHQGSEAOIFVMKC-INIZCTEOSA-N
XLogP2.03
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95723544) is (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCc1cnc(C)nc1N1CCC2(CC1)C[C@@H](C(=O)O)N(C(C)=O)C2.
What is the InChIKey of (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RHQGSEAOIFVMKC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-4-5-15-11-20-13(2)21-17(15)22-8-6-19(7-9-22)10-16(18(25)26)23(12-19)14(3)24/h11,16H,4-10,12H2,1-3H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95723544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).