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

C28H39N3O2 — CID 67495981

IUPAC(1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1cc(C)cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIInChI=1S/C28H39N3O2/c1-19-15-20(2)17-21(16-19)18-30-27(33)25-23-8-7-22(28(23)9-10-28)24(25)26(32)29-11-3-4-12-31-13-5-6-14-31/h7-8,15-17,22-25H,3-6,9-14,18H2,1-2H3,(H,29,32)(H,30,33)/t22-,23+,24-,25-/m1/s1
InChIKeyBZMMOYJTWDOSPT-ZFFYZDHPSA-N
MW449.64 g/mol
LogP3.74
Rot. Bonds9

About (1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495981) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495981
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1cc(C)cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIInChI=1S/C28H39N3O2/c1-19-15-20(2)17-21(16-19)18-30-27(33)25-23-8-7-22(28(23)9-10-28)24(25)26(32)29-11-3-4-12-31-13-5-6-14-31/h7-8,15-17,22-25H,3-6,9-14,18H2,1-2H3,(H,29,32)(H,30,33)/t22-,23+,24-,25-/m1/s1
InChIKeyBZMMOYJTWDOSPT-ZFFYZDHPSA-N
XLogP3.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.74
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'}

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Related Compounds

(1R,2R,3R,4S)-3-N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495436
(1R,2R,3R,4S)-3-N-[(2-methoxy-4-pyridinyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495336
(1R,2R,3R,4S)-3-N-[(2-methoxy-5-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496825
(1R,2R,3R,4S)-3-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495765
formic acid;(1R,2R,3R,4S)-3-N-[(4-propan-2-yloxyphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 127024803
(1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496034
(1R,2R,3R,4S)-3-N-(6-methyl-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride
CID 127024798
(1R,2R,3R,4S)-3-N-(4-acetylphenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495918
(1R,2R,3R,4S)-3-N-(3-acetylphenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495182
(1R,2R,3R,4S)-3-N-[(2-propan-2-yloxyphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495359
(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495351
(1R,2R,3R,4S)-3-N-(4-acetyl-1,3-thiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 87422142

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495981) is (1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is Cc1cc(C)cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is BZMMOYJTWDOSPT-ZFFYZDHPSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-19-15-20(2)17-21(16-19)18-30-27(33)25-23-8-7-22(28(23)9-10-28)24(25)26(32)29-11-3-4-12-31-13-5-6-14-31/h7-8,15-17,22-25H,3-6,9-14,18H2,1-2H3,(H,29,32)(H,30,33)/t22-,23+,24-,25-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)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 449.64 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)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 67495981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).