(1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C24H31BrN4O2 — CID 90851732

IUPAC(1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)[C@]1(CCCCN2CCCC2)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)nc1
InChIInChI=1S/C24H31BrN4O2/c25-19-8-5-16(15-28-19)24(21(27)31)18-7-6-17(22(18)10-11-22)23(24,20(26)30)9-1-2-12-29-13-3-4-14-29/h5-8,15,17-18H,1-4,9-14H2,(H2,26,30)(H2,27,31)/t17-,18+,23+,24-/m1/s1
InChIKeyALXMTVGPZACJMI-HJOCRKTISA-N
MW487.44 g/mol
LogP2.90
Rot. Bonds8

About (1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 90851732) has the molecular formula C24H31BrN4O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-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-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID90851732
Molecular FormulaC24H31BrN4O2
Molecular Weight487.44 g/mol
Exact Mass486.16
IUPAC Name(1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)[C@]1(CCCCN2CCCC2)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)nc1
InChIInChI=1S/C24H31BrN4O2/c25-19-8-5-16(15-28-19)24(21(27)31)18-7-6-17(22(18)10-11-22)23(24,20(26)30)9-1-2-12-29-13-3-4-14-29/h5-8,15,17-18H,1-4,9-14H2,(H2,26,30)(H2,27,31)/t17-,18+,23+,24-/m1/s1
InChIKeyALXMTVGPZACJMI-HJOCRKTISA-N
XLogP2.90
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-bromo-3-pyridinyl)-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-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 90851732) is (1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-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-(6-bromo-3-pyridinyl)-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-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is NC(=O)[C@]1(CCCCN2CCCC2)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)nc1.
What is the InChIKey of (1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is ALXMTVGPZACJMI-HJOCRKTISA-N. The full InChI is InChI=1S/C24H31BrN4O2/c25-19-8-5-16(15-28-19)24(21(27)31)18-7-6-17(22(18)10-11-22)23(24,20(26)30)9-1-2-12-29-13-3-4-14-29/h5-8,15,17-18H,1-4,9-14H2,(H2,26,30)(H2,27,31)/t17-,18+,23+,24-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 487.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-(6-bromo-3-pyridinyl)-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 90851732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).