(1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C27H34N4O2S — CID 127037326

IUPAC(1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1nsc2cc(NC(=O)[C@H]3[C@H](C(=O)NCCCCN4CCCC4)[C@H]4C=C[C@@H]3C43CC3)ccc12
InChIInChI=1S/C27H34N4O2S/c1-17-19-7-6-18(16-22(19)34-30-17)29-26(33)24-21-9-8-20(27(21)10-11-27)23(24)25(32)28-12-2-3-13-31-14-4-5-15-31/h6-9,16,20-21,23-24H,2-5,10-15H2,1H3,(H,28,32)(H,29,33)/t20-,21+,23-,24-/m1/s1
InChIKeyOGBMXKUJMIHJEQ-CBJLPSGESA-N
MW478.66 g/mol
LogP4.36
Rot. Bonds8

About (1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 127037326) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID127037326
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name(1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1nsc2cc(NC(=O)[C@H]3[C@H](C(=O)NCCCCN4CCCC4)[C@H]4C=C[C@@H]3C43CC3)ccc12
InChIInChI=1S/C27H34N4O2S/c1-17-19-7-6-18(16-22(19)34-30-17)29-26(33)24-21-9-8-20(27(21)10-11-27)23(24)25(32)28-12-2-3-13-31-14-4-5-15-31/h6-9,16,20-21,23-24H,2-5,10-15H2,1H3,(H,28,32)(H,29,33)/t20-,21+,23-,24-/m1/s1
InChIKeyOGBMXKUJMIHJEQ-CBJLPSGESA-N
XLogP4.36
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 127037326) is (1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is Cc1nsc2cc(NC(=O)[C@H]3[C@H](C(=O)NCCCCN4CCCC4)[C@H]4C=C[C@@H]3C43CC3)ccc12.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is OGBMXKUJMIHJEQ-CBJLPSGESA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-17-19-7-6-18(16-22(19)34-30-17)29-26(33)24-21-9-8-20(27(21)10-11-27)23(24)25(32)28-12-2-3-13-31-14-4-5-15-31/h6-9,16,20-21,23-24H,2-5,10-15H2,1H3,(H,28,32)(H,29,33)/t20-,21+,23-,24-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-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 478.66 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-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 127037326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).