2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

C28H29N7O3 — CID 135164440

IUPAC2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)CO)CCN1c1ncc(-c2ccc3nc4n(c3n2)C2(CCC4)COc3ccccc32)cn1
InChIInChI=1S/C28H29N7O3/c1-18-15-33(25(37)16-36)11-12-34(18)27-29-13-19(14-30-27)21-8-9-22-26(32-21)35-24(31-22)7-4-10-28(35)17-38-23-6-3-2-5-20(23)28/h2-3,5-6,8-9,13-14,18,36H,4,7,10-12,15-17H2,1H3/t18-,28?/m0/s1
InChIKeyHUKDXIXNMADLHY-BVFFRPSBSA-N
MW511.59 g/mol
LogP2.39
Rot. Bonds3

About 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 135164440) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID135164440
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)CO)CCN1c1ncc(-c2ccc3nc4n(c3n2)C2(CCC4)COc3ccccc32)cn1
InChIInChI=1S/C28H29N7O3/c1-18-15-33(25(37)16-36)11-12-34(18)27-29-13-19(14-30-27)21-8-9-22-26(32-21)35-24(31-22)7-4-10-28(35)17-38-23-6-3-2-5-20(23)28/h2-3,5-6,8-9,13-14,18,36H,4,7,10-12,15-17H2,1H3/t18-,28?/m0/s1
InChIKeyHUKDXIXNMADLHY-BVFFRPSBSA-N
XLogP2.39
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (CID 135164440) is 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is C[C@H]1CN(C(=O)CO)CCN1c1ncc(-c2ccc3nc4n(c3n2)C2(CCC4)COc3ccccc32)cn1.
What is the InChIKey of 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is HUKDXIXNMADLHY-BVFFRPSBSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-18-15-33(25(37)16-36)11-12-34(18)27-29-13-19(14-30-27)21-8-9-22-26(32-21)35-24(31-22)7-4-10-28(35)17-38-23-6-3-2-5-20(23)28/h2-3,5-6,8-9,13-14,18,36H,4,7,10-12,15-17H2,1H3/t18-,28?/m0/s1.
What are the key properties of 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 511.59 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135164440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).