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

C27H37N3O2 — CID 91342782

IUPAC(1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1ccc(C[C@@]2(C(N)=O)[C@H]3C=C[C@H](C34CC4)[C@@]2(CCCCN2CCCC2)C(N)=O)cc1
InChIInChI=1S/C27H37N3O2/c1-19-6-8-20(9-7-19)18-27(24(29)32)22-11-10-21(25(22)13-14-25)26(27,23(28)31)12-2-3-15-30-16-4-5-17-30/h6-11,21-22H,2-5,12-18H2,1H3,(H2,28,31)(H2,29,32)/t21-,22+,26+,27+/m1/s1
InChIKeyPHSMNWUQZTYOCY-SEEQBUNISA-N
MW435.61 g/mol
LogP3.34
Rot. Bonds9

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

(1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 91342782) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID91342782
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1ccc(C[C@@]2(C(N)=O)[C@H]3C=C[C@H](C34CC4)[C@@]2(CCCCN2CCCC2)C(N)=O)cc1
InChIInChI=1S/C27H37N3O2/c1-19-6-8-20(9-7-19)18-27(24(29)32)22-11-10-21(25(22)13-14-25)26(27,23(28)31)12-2-3-15-30-16-4-5-17-30/h6-11,21-22H,2-5,12-18H2,1H3,(H2,28,31)(H2,29,32)/t21-,22+,26+,27+/m1/s1
InChIKeyPHSMNWUQZTYOCY-SEEQBUNISA-N
XLogP3.34
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 91342782) is (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is Cc1ccc(C[C@@]2(C(N)=O)[C@H]3C=C[C@H](C34CC4)[C@@]2(CCCCN2CCCC2)C(N)=O)cc1.
What is the InChIKey of (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is PHSMNWUQZTYOCY-SEEQBUNISA-N. The full InChI is InChI=1S/C27H37N3O2/c1-19-6-8-20(9-7-19)18-27(24(29)32)22-11-10-21(25(22)13-14-25)26(27,23(28)31)12-2-3-15-30-16-4-5-17-30/h6-11,21-22H,2-5,12-18H2,1H3,(H2,28,31)(H2,29,32)/t21-,22+,26+,27+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 435.61 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 91342782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).