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

C26H36N4O2 — CID 67495758

IUPAC(1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-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)NCCc2ccccn2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H36N4O2/c31-24(28-14-3-4-16-30-17-5-6-18-30)22-20-8-9-21(26(20)11-12-26)23(22)25(32)29-15-10-19-7-1-2-13-27-19/h1-2,7-9,13,20-23H,3-6,10-12,14-18H2,(H,28,31)(H,29,32)/t20-,21+,22-,23-/m1/s1
InChIKeyPSCWBIQFHYABIF-KAOXLYBCSA-N
MW436.60 g/mol
LogP2.56
Rot. Bonds10

About (1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495758) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495758
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name(1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-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)NCCc2ccccn2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H36N4O2/c31-24(28-14-3-4-16-30-17-5-6-18-30)22-20-8-9-21(26(20)11-12-26)23(22)25(32)29-15-10-19-7-1-2-13-27-19/h1-2,7-9,13,20-23H,3-6,10-12,14-18H2,(H,28,31)(H,29,32)/t20-,21+,22-,23-/m1/s1
InChIKeyPSCWBIQFHYABIF-KAOXLYBCSA-N
XLogP2.56
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495758) is (1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-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)NCCc2ccccn2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is PSCWBIQFHYABIF-KAOXLYBCSA-N. The full InChI is InChI=1S/C26H36N4O2/c31-24(28-14-3-4-16-30-17-5-6-18-30)22-20-8-9-21(26(20)11-12-26)23(22)25(32)29-15-10-19-7-1-2-13-27-19/h1-2,7-9,13,20-23H,3-6,10-12,14-18H2,(H,28,31)(H,29,32)/t20-,21+,22-,23-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-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 436.60 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(2-pyridin-2-ylethyl)-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 67495758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).