2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide

C34H37N5O4 — CID 58941725

IUPAC2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1C(C(=O)Nc1ccccc1O)c1ccc2c(cnn2C)c1
InChIInChI=1S/C34H37N5O4/c1-4-20(5-2)30-33(42)37-29(24-16-21-10-6-7-11-22(21)17-24)34(43)39(30)31(32(41)36-26-12-8-9-13-28(26)40)23-14-15-27-25(18-23)19-35-38(27)3/h6-15,18-20,24,29-31,40H,4-5,16-17H2,1-3H3,(H,36,41)(H,37,42)/t29-,30-,31?/m1/s1
InChIKeyZWKODMZIJQGXIV-KCUXUGRMSA-N
MW579.70 g/mol
LogP4.51
Rot. Bonds8

About 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide

2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide (PubChem CID 58941725) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide
PubChem CID58941725
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Name2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1C(C(=O)Nc1ccccc1O)c1ccc2c(cnn2C)c1
InChIInChI=1S/C34H37N5O4/c1-4-20(5-2)30-33(42)37-29(24-16-21-10-6-7-11-22(21)17-24)34(43)39(30)31(32(41)36-26-12-8-9-13-28(26)40)23-14-15-27-25(18-23)19-35-38(27)3/h6-15,18-20,24,29-31,40H,4-5,16-17H2,1-3H3,(H,36,41)(H,37,42)/t29-,30-,31?/m1/s1
InChIKeyZWKODMZIJQGXIV-KCUXUGRMSA-N
XLogP4.51
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide?
The IUPAC name of 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide (CID 58941725) is 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide.
What is the SMILES notation for 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide?
The canonical SMILES for 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1C(C(=O)Nc1ccccc1O)c1ccc2c(cnn2C)c1.
What is the InChIKey of 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide?
The InChIKey is ZWKODMZIJQGXIV-KCUXUGRMSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-4-20(5-2)30-33(42)37-29(24-16-21-10-6-7-11-22(21)17-24)34(43)39(30)31(32(41)36-26-12-8-9-13-28(26)40)23-14-15-27-25(18-23)19-35-38(27)3/h6-15,18-20,24,29-31,40H,4-5,16-17H2,1-3H3,(H,36,41)(H,37,42)/t29-,30-,31?/m1/s1.
What are the key properties of 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide?
2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide has a molecular weight of 579.70 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide is sourced from PubChem (CID 58941725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).