(1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C25H39N3O3 — CID 67495569

IUPAC(1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)CCCCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C25H39N3O3/c1-18(29)8-2-3-13-26-23(30)21-19-9-10-20(25(19)11-12-25)22(21)24(31)27-14-4-5-15-28-16-6-7-17-28/h9-10,19-22H,2-8,11-17H2,1H3,(H,26,30)(H,27,31)/t19-,20+,21+,22+/m0/s1
InChIKeyHJWILZNILADJLW-DXBBTUNJSA-N
MW429.61 g/mol
LogP2.68
Rot. Bonds12

About (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495569) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495569
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name(1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)CCCCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C25H39N3O3/c1-18(29)8-2-3-13-26-23(30)21-19-9-10-20(25(19)11-12-25)22(21)24(31)27-14-4-5-15-28-16-6-7-17-28/h9-10,19-22H,2-8,11-17H2,1H3,(H,26,30)(H,27,31)/t19-,20+,21+,22+/m0/s1
InChIKeyHJWILZNILADJLW-DXBBTUNJSA-N
XLogP2.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495569) is (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(=O)CCCCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is HJWILZNILADJLW-DXBBTUNJSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-18(29)8-2-3-13-26-23(30)21-19-9-10-20(25(19)11-12-25)22(21)24(31)27-14-4-5-15-28-16-6-7-17-28/h9-10,19-22H,2-8,11-17H2,1H3,(H,26,30)(H,27,31)/t19-,20+,21+,22+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 429.61 g/mol, XLogP of 2.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-N-(5-oxohexyl)-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).