N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide

C30H41N3O6 — CID 10302376

IUPACN-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCCCCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C30H41N3O6/c1-6-7-8-9-10-15-31-27(34)19-33-20-28(35)32(2)24(30(33)36)16-21-11-13-22(14-12-21)23-17-25(37-3)29(39-5)26(18-23)38-4/h11-14,17-18,24H,6-10,15-16,19-20H2,1-5H3,(H,31,34)/t24-/m0/s1
InChIKeyQWVHTYFXAUZJFB-DEOSSOPVSA-N
MW539.67 g/mol
LogP3.68
Rot. Bonds14

About N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide

N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 10302376) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID10302376
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC NameN-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCCCCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C30H41N3O6/c1-6-7-8-9-10-15-31-27(34)19-33-20-28(35)32(2)24(30(33)36)16-21-11-13-22(14-12-21)23-17-25(37-3)29(39-5)26(18-23)38-4/h11-14,17-18,24H,6-10,15-16,19-20H2,1-5H3,(H,31,34)/t24-/m0/s1
InChIKeyQWVHTYFXAUZJFB-DEOSSOPVSA-N
XLogP3.68
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 10302376) is N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide is CCCCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is QWVHTYFXAUZJFB-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-6-7-8-9-10-15-31-27(34)19-33-20-28(35)32(2)24(30(33)36)16-21-11-13-22(14-12-21)23-17-25(37-3)29(39-5)26(18-23)38-4/h11-14,17-18,24H,6-10,15-16,19-20H2,1-5H3,(H,31,34)/t24-/m0/s1.
What are the key properties of N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide?
N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 539.67 g/mol, XLogP of 3.68, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 10302376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).