3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide

C30H37N3O4 — CID 71681353

IUPAC3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
SMILESCc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2O)c1
InChIInChI=1S/C30H37N3O4/c1-20(2)27(19-32-13-14-33(22(4)18-32)24-8-6-9-25(34)17-24)31-30(36)23-11-12-29(28(35)16-23)37-26-10-5-7-21(3)15-26/h5-12,15-17,20,22,27,34-35H,13-14,18-19H2,1-4H3,(H,31,36)/t22-,27+/m0/s1
InChIKeyAAFKOXZJMUODRO-WXVAWEFUSA-N
MW503.64 g/mol
LogP5.16
Rot. Bonds8

About 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide

3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide (PubChem CID 71681353) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
PubChem CID71681353
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
SMILESCc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2O)c1
InChIInChI=1S/C30H37N3O4/c1-20(2)27(19-32-13-14-33(22(4)18-32)24-8-6-9-25(34)17-24)31-30(36)23-11-12-29(28(35)16-23)37-26-10-5-7-21(3)15-26/h5-12,15-17,20,22,27,34-35H,13-14,18-19H2,1-4H3,(H,31,36)/t22-,27+/m0/s1
InChIKeyAAFKOXZJMUODRO-WXVAWEFUSA-N
XLogP5.16
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide?
The IUPAC name of 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide (CID 71681353) is 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide.
What is the SMILES notation for 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide?
The canonical SMILES for 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide is Cc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2O)c1.
What is the InChIKey of 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide?
The InChIKey is AAFKOXZJMUODRO-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-20(2)27(19-32-13-14-33(22(4)18-32)24-8-6-9-25(34)17-24)31-30(36)23-11-12-29(28(35)16-23)37-26-10-5-7-21(3)15-26/h5-12,15-17,20,22,27,34-35H,13-14,18-19H2,1-4H3,(H,31,36)/t22-,27+/m0/s1.
What are the key properties of 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide?
3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide has a molecular weight of 503.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide is sourced from PubChem (CID 71681353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).