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

C27H41N3O2 — CID 67496263

IUPAC(1R,2R,3R,4S)-3-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCC2=CCCCC2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C27H41N3O2/c31-25(28-15-4-5-17-30-18-6-7-19-30)23-21-10-11-22(27(21)13-14-27)24(23)26(32)29-16-12-20-8-2-1-3-9-20/h8,10-11,21-24H,1-7,9,12-19H2,(H,28,31)(H,29,32)/t21-,22+,23-,24-/m1/s1
InChIKeyZNATWVHYNKKTPG-UEQSERJNSA-N
MW439.64 g/mol
LogP3.81
Rot. Bonds10

About (1R,2R,3R,4S)-3-N-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67496263) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67496263
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name(1R,2R,3R,4S)-3-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCC2=CCCCC2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C27H41N3O2/c31-25(28-15-4-5-17-30-18-6-7-19-30)23-21-10-11-22(27(21)13-14-27)24(23)26(32)29-16-12-20-8-2-1-3-9-20/h8,10-11,21-24H,1-7,9,12-19H2,(H,28,31)(H,29,32)/t21-,22+,23-,24-/m1/s1
InChIKeyZNATWVHYNKKTPG-UEQSERJNSA-N
XLogP3.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.81
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'}

Analyze (1R,2R,3R,4S)-3-N-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67496263) is (1R,2R,3R,4S)-3-N-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCC2=CCCCC2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is ZNATWVHYNKKTPG-UEQSERJNSA-N. The full InChI is InChI=1S/C27H41N3O2/c31-25(28-15-4-5-17-30-18-6-7-19-30)23-21-10-11-22(27(21)13-14-27)24(23)26(32)29-16-12-20-8-2-1-3-9-20/h8,10-11,21-24H,1-7,9,12-19H2,(H,28,31)(H,29,32)/t21-,22+,23-,24-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-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 439.64 g/mol, XLogP of 3.81, 10 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-[2-(cyclohexen-1-yl)ethyl]-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 67496263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).