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

C25H35N3O3 — CID 67495540

IUPAC(1R,2R,3R,4S)-3-N-[(5-methylfuran-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)o1
InChIInChI=1S/C25H35N3O3/c1-17-6-7-18(31-17)16-27-24(30)22-20-9-8-19(25(20)10-11-25)21(22)23(29)26-12-2-3-13-28-14-4-5-15-28/h6-9,19-22H,2-5,10-16H2,1H3,(H,26,29)(H,27,30)/t19-,20+,21-,22-/m1/s1
InChIKeyUVDCSWPZJOIVHG-CIAFKFPVSA-N
MW425.57 g/mol
LogP3.02
Rot. Bonds9

About (1R,2R,3R,4S)-3-N-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495540) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495540
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(1R,2R,3R,4S)-3-N-[(5-methylfuran-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)o1
InChIInChI=1S/C25H35N3O3/c1-17-6-7-18(31-17)16-27-24(30)22-20-9-8-19(25(20)10-11-25)21(22)23(29)26-12-2-3-13-28-14-4-5-15-28/h6-9,19-22H,2-5,10-16H2,1H3,(H,26,29)(H,27,30)/t19-,20+,21-,22-/m1/s1
InChIKeyUVDCSWPZJOIVHG-CIAFKFPVSA-N
XLogP3.02
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.02
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-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495540) is (1R,2R,3R,4S)-3-N-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is Cc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)o1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[(5-methylfuran-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is UVDCSWPZJOIVHG-CIAFKFPVSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-17-6-7-18(31-17)16-27-24(30)22-20-9-8-19(25(20)10-11-25)21(22)23(29)26-12-2-3-13-28-14-4-5-15-28/h6-9,19-22H,2-5,10-16H2,1H3,(H,26,29)(H,27,30)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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 425.57 g/mol, XLogP of 3.02, 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-[(5-methylfuran-2-yl)methyl]-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 67495540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).