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

C24H39N3O2 — CID 67495073

IUPAC(1S,2R,3R,4R)-2-N-pentyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCCCCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C24H39N3O2/c1-2-3-4-13-25-22(28)20-18-9-10-19(24(18)11-12-24)21(20)23(29)26-14-5-6-15-27-16-7-8-17-27/h9-10,18-21H,2-8,11-17H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+,21+/m0/s1
InChIKeyAYWMVAYLRIHGSD-DOIPELPJSA-N
MW401.60 g/mol
LogP3.11
Rot. Bonds11

About (1S,2R,3R,4R)-2-N-pentyl-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-pentyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495073) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-N-pentyl-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-pentyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495073
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Name(1S,2R,3R,4R)-2-N-pentyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCCCCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C24H39N3O2/c1-2-3-4-13-25-22(28)20-18-9-10-19(24(18)11-12-24)21(20)23(29)26-14-5-6-15-27-16-7-8-17-27/h9-10,18-21H,2-8,11-17H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+,21+/m0/s1
InChIKeyAYWMVAYLRIHGSD-DOIPELPJSA-N
XLogP3.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.11
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-pentyl-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-pentyl-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-pentyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495073) is (1S,2R,3R,4R)-2-N-pentyl-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-pentyl-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-pentyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CCCCCNC(=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-pentyl-3-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is AYWMVAYLRIHGSD-DOIPELPJSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-2-3-4-13-25-22(28)20-18-9-10-19(24(18)11-12-24)21(20)23(29)26-14-5-6-15-27-16-7-8-17-27/h9-10,18-21H,2-8,11-17H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+,21+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-2-N-pentyl-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-pentyl-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 401.60 g/mol, XLogP of 3.11, 11 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-pentyl-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 67495073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).