N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide

C33H36N2O3 — CID 154281218

IUPACN-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H36N2O3/c1-2-3-4-5-7-12-23-15-17-24(18-16-23)33(38)34-27-19-20-28(35-21-10-6-11-22-35)30-29(27)31(36)25-13-8-9-14-26(25)32(30)37/h8-9,13-20H,2-7,10-12,21-22H2,1H3,(H,34,38)
InChIKeyKEDUHKXDURHSRF-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.22
Rot. Bonds9

About N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide

N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide (PubChem CID 154281218) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide.

Molecular Properties

Compound NameN-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide
PubChem CID154281218
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC NameN-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H36N2O3/c1-2-3-4-5-7-12-23-15-17-24(18-16-23)33(38)34-27-19-20-28(35-21-10-6-11-22-35)30-29(27)31(36)25-13-8-9-14-26(25)32(30)37/h8-9,13-20H,2-7,10-12,21-22H2,1H3,(H,34,38)
InChIKeyKEDUHKXDURHSRF-UHFFFAOYSA-N
XLogP7.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
CID 3089345
N-[2-(azepan-1-yl)phenyl]-4-ethylbenzamide
CID 18267161
butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
CID 6144251
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649
N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776
4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 3994416
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide
CID 73293447
N-(3-methoxypropyl)-5-[(4-pentylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 4043686
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
CID 102093473
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
CID 4014189
N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4-pentylbenzamide
CID 42703090
N-(5-amino-2-piperidin-1-ylphenyl)-4-ethylbenzamide
CID 91675436

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide?
The IUPAC name of N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide (CID 154281218) is N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide.
What is the SMILES notation for N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide?
The canonical SMILES for N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide is CCCCCCCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide?
The InChIKey is KEDUHKXDURHSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-2-3-4-5-7-12-23-15-17-24(18-16-23)33(38)34-27-19-20-28(35-21-10-6-11-22-35)30-29(27)31(36)25-13-8-9-14-26(25)32(30)37/h8-9,13-20H,2-7,10-12,21-22H2,1H3,(H,34,38).
What are the key properties of N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide?
N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide has a molecular weight of 508.66 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide is sourced from PubChem (CID 154281218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).