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

C24H33N3O3 — CID 67496815

IUPAC(1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccco2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C24H33N3O3/c28-22(25-11-1-2-12-27-13-3-4-14-27)20-18-7-8-19(24(18)9-10-24)21(20)23(29)26-16-17-6-5-15-30-17/h5-8,15,18-21H,1-4,9-14,16H2,(H,25,28)(H,26,29)/t18-,19+,20-,21-/m1/s1
InChIKeyHRMYKLQHPQRKSD-PLACYPQZSA-N
MW411.55 g/mol
LogP2.72
Rot. Bonds9

About (1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67496815) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67496815
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccco2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C24H33N3O3/c28-22(25-11-1-2-12-27-13-3-4-14-27)20-18-7-8-19(24(18)9-10-24)21(20)23(29)26-16-17-6-5-15-30-17/h5-8,15,18-21H,1-4,9-14,16H2,(H,25,28)(H,26,29)/t18-,19+,20-,21-/m1/s1
InChIKeyHRMYKLQHPQRKSD-PLACYPQZSA-N
XLogP2.72
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.72
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67496815) is (1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccco2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is HRMYKLQHPQRKSD-PLACYPQZSA-N. The full InChI is InChI=1S/C24H33N3O3/c28-22(25-11-1-2-12-27-13-3-4-14-27)20-18-7-8-19(24(18)9-10-24)21(20)23(29)26-16-17-6-5-15-30-17/h5-8,15,18-21H,1-4,9-14,16H2,(H,25,28)(H,26,29)/t18-,19+,20-,21-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 411.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(furan-2-ylmethyl)-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 67496815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).