4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide

C25H30N4O4 — CID 153291605

IUPAC4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCC(C)(C)C2Nc3ccc([N+](=O)[O-])cc3C3CCCC32)cc1
InChIInChI=1S/C25H30N4O4/c1-15(30)27-17-9-7-16(8-10-17)24(31)26-14-25(2,3)23-20-6-4-5-19(20)21-13-18(29(32)33)11-12-22(21)28-23/h7-13,19-20,23,28H,4-6,14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyIHGUWQVWKYVORI-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.69
Rot. Bonds6

About 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide

4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide (PubChem CID 153291605) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
PubChem CID153291605
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCC(C)(C)C2Nc3ccc([N+](=O)[O-])cc3C3CCCC32)cc1
InChIInChI=1S/C25H30N4O4/c1-15(30)27-17-9-7-16(8-10-17)24(31)26-14-25(2,3)23-20-6-4-5-19(20)21-13-18(29(32)33)11-12-22(21)28-23/h7-13,19-20,23,28H,4-6,14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyIHGUWQVWKYVORI-UHFFFAOYSA-N
XLogP4.69
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?
The IUPAC name of 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide (CID 153291605) is 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?
The canonical SMILES for 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide is CC(=O)Nc1ccc(C(=O)NCC(C)(C)C2Nc3ccc([N+](=O)[O-])cc3C3CCCC32)cc1.
What is the InChIKey of 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?
The InChIKey is IHGUWQVWKYVORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-15(30)27-17-9-7-16(8-10-17)24(31)26-14-25(2,3)23-20-6-4-5-19(20)21-13-18(29(32)33)11-12-22(21)28-23/h7-13,19-20,23,28H,4-6,14H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide?
4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide has a molecular weight of 450.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide is sourced from PubChem (CID 153291605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).