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

C23H37N3O2 — CID 67495594

IUPAC(1S,2R,3R,4R)-2-N-butyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCCCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C23H37N3O2/c1-2-3-12-24-21(27)19-17-8-9-18(23(17)10-11-23)20(19)22(28)25-13-4-5-14-26-15-6-7-16-26/h8-9,17-20H,2-7,10-16H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+,20+/m0/s1
InChIKeyYDGLHCZRCYMSLI-MTQWCTHYSA-N
MW387.57 g/mol
LogP2.72
Rot. Bonds10

About (1S,2R,3R,4R)-2-N-butyl-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-butyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495594) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-N-butyl-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-butyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495594
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name(1S,2R,3R,4R)-2-N-butyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCCCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C23H37N3O2/c1-2-3-12-24-21(27)19-17-8-9-18(23(17)10-11-23)20(19)22(28)25-13-4-5-14-26-15-6-7-16-26/h8-9,17-20H,2-7,10-16H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+,20+/m0/s1
InChIKeyYDGLHCZRCYMSLI-MTQWCTHYSA-N
XLogP2.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.72
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-N-butyl-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-butyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495594) is (1S,2R,3R,4R)-2-N-butyl-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-butyl-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-butyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is 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-butyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is YDGLHCZRCYMSLI-MTQWCTHYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-2-3-12-24-21(27)19-17-8-9-18(23(17)10-11-23)20(19)22(28)25-13-4-5-14-26-15-6-7-16-26/h8-9,17-20H,2-7,10-16H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+,20+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-2-N-butyl-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-butyl-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 387.57 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-N-butyl-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 67495594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).