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

C25H41N3O2 — CID 67495656

IUPAC(1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCC(CC)CNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C25H41N3O2/c1-3-18(4-2)17-27-24(30)22-20-10-9-19(25(20)11-12-25)21(22)23(29)26-13-5-6-14-28-15-7-8-16-28/h9-10,18-22H,3-8,11-17H2,1-2H3,(H,26,29)(H,27,30)/t19-,20+,21-,22-/m1/s1
InChIKeyMUMIZFPQDFMBRW-CIAFKFPVSA-N
MW415.62 g/mol
LogP3.36
Rot. Bonds11

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

(1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495656) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495656
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name(1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCC(CC)CNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C25H41N3O2/c1-3-18(4-2)17-27-24(30)22-20-10-9-19(25(20)11-12-25)21(22)23(29)26-13-5-6-14-28-15-7-8-16-28/h9-10,18-22H,3-8,11-17H2,1-2H3,(H,26,29)(H,27,30)/t19-,20+,21-,22-/m1/s1
InChIKeyMUMIZFPQDFMBRW-CIAFKFPVSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495656) is (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-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 (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CCC(CC)CNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is MUMIZFPQDFMBRW-CIAFKFPVSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-3-18(4-2)17-27-24(30)22-20-10-9-19(25(20)11-12-25)21(22)23(29)26-13-5-6-14-28-15-7-8-16-28/h9-10,18-22H,3-8,11-17H2,1-2H3,(H,26,29)(H,27,30)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 415.62 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(2-ethylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).