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

C26H34BrN3O2 — CID 49779990

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESC1CCN(CC1)CCCCNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)NC4=CC=C(C=C4)Br)C35CC5
InChIInChI=1S/C26H34BrN3O2/c27-18-6-8-19(9-7-18)29-25(32)23-21-11-10-20(26(21)12-13-26)22(23)24(31)28-14-2-5-17-30-15-3-1-4-16-30/h6-11,20-23H,1-5,12-17H2,(H,28,31)(H,29,32)/t20-,21+,22-,23-/m1/s1
InChIKeyKBXVDFCRVPEDDY-KAOXLYBCSA-N
MW500.50 g/mol
LogP4.10
Rot. Bonds8

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

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 49779990) has the molecular formula C26H34BrN3O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-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-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID49779990
Molecular FormulaC26H34BrN3O2
Molecular Weight500.50 g/mol
Exact Mass499.18
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESC1CCN(CC1)CCCCNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)NC4=CC=C(C=C4)Br)C35CC5
InChIInChI=1S/C26H34BrN3O2/c27-18-6-8-19(9-7-18)29-25(32)23-21-11-10-20(26(21)12-13-26)22(23)24(31)28-14-2-5-17-30-15-3-1-4-16-30/h6-11,20-23H,1-5,12-17H2,(H,28,31)(H,29,32)/t20-,21+,22-,23-/m1/s1
InChIKeyKBXVDFCRVPEDDY-KAOXLYBCSA-N
XLogP4.10
TPSA61.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity723

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.10
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-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Related Compounds

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CID 67495909

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-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-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 49779990) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-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-(4-bromophenyl)-2-N-(4-piperidin-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-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is C1CCN(CC1)CCCCNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)NC4=CC=C(C=C4)Br)C35CC5.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is KBXVDFCRVPEDDY-KAOXLYBCSA-N. The full InChI is InChI=1S/C26H34BrN3O2/c27-18-6-8-19(9-7-18)29-25(32)23-21-11-10-20(26(21)12-13-26)22(23)24(31)28-14-2-5-17-30-15-3-1-4-16-30/h6-11,20-23H,1-5,12-17H2,(H,28,31)(H,29,32)/t20-,21+,22-,23-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 500.50 g/mol, XLogP of 4.10, 8 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-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 49779990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).