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

C25H34N4O3S — CID 67495536

IUPAC(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C25H34N4O3S/c1-16(30)19-15-33-20(28-19)14-27-24(32)22-18-7-6-17(25(18)8-9-25)21(22)23(31)26-10-2-3-11-29-12-4-5-13-29/h6-7,15,17-18,21-22H,2-5,8-14H2,1H3,(H,26,31)(H,27,32)/t17-,18+,21-,22-/m1/s1
InChIKeyFWVGGBWICVBGPX-GMQQQROESA-N
MW470.64 g/mol
LogP2.78
Rot. Bonds10

About (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-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-[(4-acetyl-1,3-thiazol-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 67495536) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-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-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495536
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C25H34N4O3S/c1-16(30)19-15-33-20(28-19)14-27-24(32)22-18-7-6-17(25(18)8-9-25)21(22)23(31)26-10-2-3-11-29-12-4-5-13-29/h6-7,15,17-18,21-22H,2-5,8-14H2,1H3,(H,26,31)(H,27,32)/t17-,18+,21-,22-/m1/s1
InChIKeyFWVGGBWICVBGPX-GMQQQROESA-N
XLogP2.78
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-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 (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-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-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495536) is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-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-[(4-acetyl-1,3-thiazol-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-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-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 FWVGGBWICVBGPX-GMQQQROESA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-16(30)19-15-33-20(28-19)14-27-24(32)22-18-7-6-17(25(18)8-9-25)21(22)23(31)26-10-2-3-11-29-12-4-5-13-29/h6-7,15,17-18,21-22H,2-5,8-14H2,1H3,(H,26,31)(H,27,32)/t17-,18+,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-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-[(4-acetyl-1,3-thiazol-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 470.64 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-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 67495536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).